AMERICAN CRYSTALLOGRAPHIC ASSOCIATION NEWS LET TER Number 4 Winter 2002

Biological Neutron Diffraction ACA July 2003 Table of Contents / President's Column Winter 2002 Winter 2002

Table of Contents President's Column

Presidentʼs Column ...... 1-2 My term as ACA president Guest Editoral: Bill Duax - New IUCr President...... 2 draws quickly to a close! It News from Canada & Latin America...... 3-4 is appropriate at such a time to summarize some general Jurg Waser (1916-2002) / William Sly (1922-2002)...... 5-6 thoughts about general status Aminoff and Von Humboldt Awards...... 6 and future directions of the ACA Summer Courses - 2003...... 8 ACA. The ACA Council met ACA Standing Committees Annual Reports...... 10 Saturday, 9 November in Web Watch ...... 11 Washington, and most of these Cover Story / Call for nominations for Etter Award ...... 12 remarks derive from discussions Doug Dorset's Patterson Award Address...... 14-17 at that meeting. Travel Awardees Share their Stories ...... 19-29 The burst fi nancial bubble Database Update - PDB & CCDC ...... 37 has affected everybody, organizations as well as individuals. USNCCr Delegates Report / New Offi cers & Members ..32-35 While we are still in a relatively fortunate fi nancial position, the Council decided to take protective action with our invest- Positions Available...... 35 ments, and we have had to come to grips with related realities ACA Corporate Members / Exhibitors in San Antonio.....38-42 posed by our operating budget. The most important of these is Index of Advertisers...... 42 that costs of our annual meetings have both evolved and grown. 7th Annual Structural Biology Symposium ...... 43-46 Rao pointed out that on a per participant basis, we are subsidiz- MacChess 2002...... 48-49 ing attendance by an average of nearly $100 per person. These Pittsburgh Diffraction Conference...... 49 subsidies affect several different areas, but most notably arise Denvery X-ray Conference...... 50 from the increasing fee waivers for speakers, AV rental costs for American Conference on Neutron Scattering ...... 52 multiple parallel sessions, and, believe it or not, coffee, pastries Book Reviews ...... 54-56 and cookies provided at breaks. Council weighed these costs carefully, while considering possible increases in registration Contributors to ACA funds ...... 58-59 fees. We can expect compromises as we navigate between Scylla Contributors to This Issue...... 59 and Charybdis. Cambridge Data Bank (CCDC) Update...... 37 The intellectual demographics of ACA special interest groups Furture Meetings ...... 60 are the core of the ACA, and they continue to evolve. The Council approved the creation, spurred by Abe Clearfi eld (Texas A&M), Editors: of a new SIG devoted to structure determination by powder dif- Connie Chidester Judith L. Flippen-Anderson fraction. We expect soon to do the same for an Electron Crystal- 2115 Glenwood Dr. 3521 Launcelot Way lography SIG organized by Jian-min (Jim) Zuo (University of Kalamazoo, MI 49008 Annandale, VA 22003 Illinois, Champagne Urbana). These two areas represent signifi -

tel. 616-342-1600 tel. 703-560-7436 cant colonization by the ACA of new areas with vital intellectual fax 716-852-4846 fax 301-738-6255 energy. Notably, too, both new SIGs serve important areas distinct [email protected] fl [email protected] from, without excluding, macromolecular crystallography. They therefore will help preserve balance within the community. Both Articles by e-mail or on diskettes are especially welcome. Deadlines new SIGs evolved from symposia organized at the San Antonio for news letter contri bu tions are: February 1 (Spring), May 1 (Sum- mer), August 1 (Fall) and November 1 (Winter). Matters pertaining annual meeting. A corollary benefi t of these symposia is their to advertisements, member ship inquiries, or use of the ACA mailing effective mentorship role for recipients of the ACA awards, pro- list should be addressed to: viding a conduit for the enthusiasm and intellectual life of our elder statespersons to successive generations. The program for Marcia J. Evans, Administrative Manager the Cincinnati meeting promises to continue this evolution, with American Crystallographic Association c/o Hauptman-Woodward Medical Research Institute small molecule and diffraction physics award symposia. 73 High Street, Buffalo, NY 14203-0906 Andy Howard joined us in Washington to update us on plans phone: 716-856-9600, ext. 321; FAX: 716-852-4846 for the ACA summer school, to be held between 11-26 July at E-mail [email protected] the Illinois Institute of Technology and the APS. Andyʼs sylla- ACA HOME PAGE http://www.hwi.buffalo.edu/ACA/ bus is fully developed, and we look forward to an outstanding

ACA Newsletter (ISSN 1958-9945) Number 4, 2002. Published four times per year in the spring, summer, course. fall and winter for the membership of the American Crys tallo graph ic Association, P.O. Box 96, Ellicott The American Crystallographic community now has strong Station, Buf fa lo, NY 14205-0096. Mem ber ship in the ACA includes a non-deductible charge of $1.75 from international representation. Bill Duax began his term as President member ship dues to be applied to a subscription to the ACA Newsletter. Periodicals postage paid at Buffalo, New York. POST MAS TER: Send address changes to ACA, c/o 73 High St., Buffalo, NY, 14203. of the IUCr by visiting countries and regions such as Moldova and Algeria. He fi nds that the excitement of crystallography has

2 3 Winter 2002 President's Column / Guest Editorial Winter 2002

taken root and will thrive with proper encouragement. Among Now, more than at any other time in history, it is important the innovations he has suggested for the ACA is that we enter- that we set aside national interests and embrace the principles of tain memberships from nations with their own crystallographic the International Union. Those principles include free circula- associations, but whose citizens are ill equipped to subscribe as tion of scientists, education of the new generation of scientists individuals. Our initiative, with the US National Committee for everywhere, and assistance to emerging nations. Emerging Crystallography, to foster the growth of Latin and South American nations can benefi t from the use of the powerful techniques participation in the ACA could benefi t from this type of national of X-ray crystallography in order to analyze, understand and membership. Such action would require a change in the ACA use the unique natural resources within their countries whether bylaws, and this question will be taken up at the annual business mineralogical, chemical, or biological in nature. meeting next summer in Covington. Please think about it, and It is noteworthy that the Union consistently uses its fi nancial come to the meeting prepared to discuss it. resources to support countries in need and students everywhere. While Iʼm encouraging you to action, it is appropriate to urge I urge you to support all of the activities of the IUCr. Consider you to spread the word about the benefi ts of membership to publishing some of your best work in Acta or starting a personal non-ACA members. Council members have not decided on a subscription to an Acta Journal (ACA members may subscribe formal drive, but recognize that we number about the same today to Acta E at a reduced rate). Establish a collaboration with a as we did fi ve years ago. Crystallography has certainly grown research scientist on another continent in order to advance science substantially in that period, so we are not keeping up. Ask your and support international communication. Consider volunteering colleagues why they are not ACA members, and urge them to to assist one of the Commissions of the Union in achieving its attend the 2003 meeting to see why membership is so worthwhile. objectives. If you have ideas, concerns or opinions about the After a year at the helm, I can tell you that service to the ACA is activities of a Commission of the Union, please express them. an unqualifi ed positive experience whose best reward is working If you think that there are areas vital to crystallography and with such wonderful people. I am grateful for the opportunity crystallographers that might be served by a new commission, a you have given me. new publication, or a new volume of the International Tables, Charlie Carter address your ideas to me or the individuals you consider best qualifi ed to evaluate and implement your requests. Guest Editorial: IUCr President William Duax The Regional Affi liates of the IUCr have become powerful resources to advance the goals and principles of the Union. In 1993 the members of the ACA responded to the needs of our colleagues in Russia. Today the ACA is sensitive to problems in Latin America. I applaud the ACAʼs Latin American initiative that is based upon asking your neighbors to the South how you can work with them to achieve their goals, rather than setting goals for them. The European Crystallographic Association has a vital African Initiation and the more advanced countries in the Asian Crystallographic Association are helping to strengthen crystallography in their region. When you travel to another country, consider yourself an ambassador for crystallography. Contact crystallographers in the cities you visit and fi nd out what they are doing and, where appropriate and feasible, offer your support and assistance. This is especially important if you visit a country that is not now a member of the Union.

It is a pleasure and an honor to have been elected to serve the crystallographic community as President of the International Union of Crystallography (IUCr). I want to thank ACA Council Members past and present, the members of the US National Committee for Crystallography and all members of the ACA for the support they have given me in the past. I also want to ask for your continued help with the challenges ahead. Carolyn, Sarah and Bill Duax at the banquet in Geneva The US crystallographic community was a key player in the founding of the Union and US crystallographers have served Perhaps the best thing each of you could do for yourself, your the Union consistently as editors and co-editors of Union Pub- science and others would be to volunteer for a leadership role lications and as members of all IUCr Commissions. The US in a scientifi c organization, work for international cooperation, has hosted the IUCr Congress twice and past presidents have and encourage young people to become involved. included Phillip Coppens and Jerome Karle. Bill Duax

2 3 News from Canada & Latin America Winter 2002 Winter 2002

News from Canada: November, 2002 The NCE most concerned with Structural work is PENCE, the Protein Engineering NCE. One of the initial NCEʼs funded, 1. The Canadian National Committee is scheduled to meet PENCE now includes as members many of the macromolecular on December14th in Montreal. The Committee currently con- crystallographers in Canada, as well as workers in other areas of sists of Suzanne Fortier (Chair), Joe Schrag (Secretary), J.P. Protein Science in the most general sense. PENCE participates in Charland, Stan Cameron, Frank Hawthorne, Francois Brisse communication and educational efforts among the participating and David Rose. institutions, for example by sponsoring seminar programs across 2. Student Travel Awards to the IUCr meeting in Geneva the country. There is also a commercialization aspect to the NCEʼs were granted to Ning Wu (E. Pai lab) and Lili Sampaleanu (L. with several industrial participants and spin-off companies. For Howell lab). more information, vis www.pence.ca. 3. New laboratories: Any contributions to future Canadian reports are welcome to [email protected] Thanks to funding opportunities from the Federal Government ronto.ca. News from outside your correspon- as well as some of the Provinces, several new (or relocated) dentʼs geographical and/or technical areas is laboratories have been initiated. A selection (probably not ex- especially welcome. haustive) of these includes: Marie Fraser and Kenneth Ng at the David Rose University of Calgary, Frederic Pio and Mark Paetzel at Simon Fraser University (Vancouver), Steven Mosimann at the Univer- sity of Lethbridge, Alberta, Albert Berghuis at McGill University, Montreal, Murray Junop at McMaster University, Dinesh Chris- Workshops Developed in Cooperation with the tendat at the University of Toronto. There are recruitment efforts American Physical Society and the Brazilian continuing at several Universities across Canada. National Synchrotron Light Laboratory 4. Buffalo/Hamilton/Toronto Regional Crystallography LNLS, the Brazilian National Synchrotron Light Laboratory, Every year, crystallography groups from the Niagara region is hosting an Interamerican Workshop on Synchrotron Radiation gather for a one-day symposium at McMaster University in and Applications to Macromolecules and Biological Systems, Hamilton. Traditionally, the meeting is termed the BHT after December 9-11, 2002, in Campinas, São Paulo, Brazil. The LNLS the founding centres. However, in recent years we have had began operations in July 1997. At present, eleven beamlines are participation from Rochester, London and even Kingston (a in operation for research in VUV and X-ray spectroscopy, small heroic 4 hour drive each way). The meeting follows the format angle X-ray scattering, X-ray fl uorescence, X-ray diffractometry, of a morning session by an invited speaker of international deep lithography, and protein crystallography. The light source, standing in a (technical) area of crystallography, to describe a 1.37 GeV electron storage ring, is particularly well suited for in a workshop format some of the most important recent ad- VUV and soft X-ray experiments, although bending magnet vances. The afternoon is devoted to short talks by trainees from radiation in the 10 keV region is also regularly used. the participating groups. In past years, our expert visitors have LNLS is located on a pleasant campus close to UNICAMP included Jim Pfl ugrath, Alex McPherson, Axel Brunger, Wayne (State University of Campinas). Campinas is located 90 km from Hendrickson, B.C. Wang and other distinguished colleagues. The the city of São Paulo and can be reached by direct fl ights from visitor delivers a PENCE research seminar (see item 5) on the Rio de Janeiro, Belo Horizonte, São Paulo, and other Brazilian day before the meeting in Toronto. This yearʼs meeting was held cities. Frequent bus services link Campinas and São Paulo and on November 1st and the visiting presenter was Gerard Kleywegt, also Campinas and São Paulo International Airport (GRU). on “Structure Validation”. The workshop will be short, focused on research in specifi c The meeting has been supported by contributions from our areas of synchrotron applications to macromolecules and biologi- friends at PENCE, Hampton Research, Molecular Structure Cor- cal systems. In addition to plenary colloquia the workshop will poration and Emerald Biosciences. Anyone who wants to make have oral and poster presentations on the following topics: the trip to Hamilton is welcome to join us for future meetings. 5. CanadaQuirks: PENCE Crystallographic structure of proteins In this item, your correspondent will attempt to clarify Canadian Protein-lipid interactions terms, organizations, issues, etc. that might be of interest to the Macromolecular assemblies Crystallographic community. Biocompatible polymers The Networks of Centres of Excellence program (NCE) is a funding initiative created by the Federal government about Polymeric drug carriers 12 years ago. The concept of the program was to create virtual Biocomposites Centres of collaboration among researchers working in a prior- ity area, in order to foster interactions across the country. There Speakers from the US and Europe will include: Ana Gonzalez have been 2 or 3 rounds of NCE funding in areas as diverse as and Sebastian Doniach (SLAC), Phil Bourne (UCSD), Paul Stem Cell Research, Bacterial Diseases and Materials Science. Russo, Britt Thomas and Vincent Licata (LSU), Vivian Cody

4 5 Winter 2002 News from Latin America Winter 2002

(HWI), William Shepard (ESRF), Bob Sweet (BNL), Sol Gruner (Cornell), José Onuchic (UCSD), Benjamin Chu (SUNY), Marv Hackert (UT at Austin), Rodouane Borsali (Université de Bor- deaux) and Angel Garcia (Los Alamos). Speakers from Brazil will include: Igor Polikarpov and Glaucius Oliva (Universidade de São Paulo) , Jerson Lima and Sérgio Ferreira (Universidade Federal de Rio de Janeiro), Watson Loh (Universidade Estadual de Campinas), Dario Grattapaglia (Cenargen-Embrapa), César Chagas (Instituto Biológico- São Paulo) and Wim Maurits De- grave (Fundação Oswaldo Cruz- Fiocruz). The meeting will be reviewed in the Spring Newsletter. Iris Torriani

4 5 Obituaries / Jurg Waser / William Sly Winter 2002 Winter 2002

Jürg Waser (1916- 2002) used in several other colleges. He also June 15, 1922, in Arcata, California. He wrote a slim volume on “Basic Chemical attended San Diego State University, where Thermodynamics”, to help the students he received a bachelorʼs degree in Chem- (and TAʼs) understand these concepts. His istry. Bill went on to receive a doctoral thoughtful lectures and his close interac- degree from Caltech in 1955, followed by tion with his Teaching Assistants surely in- postdoctoral study with David Shoemaker spired many students, both undergraduate at MIT. He joined the faculty at Harvey and graduate, to become more disciplined Mudd College in 1958. and more understanding - as well as far more knowledgeable in their pursuit of a Billʼs graduate advisor at Caltech was scientifi c career. Holmes Sturdivant, and he worked closely with Dick Marsh, Verner Schomaker, and Although most of his time at Caltech was others at Caltech in the early 1950ʼs on x- spent with his teaching duties, he carried out ray diffraction. While he did not publish extensive research in the fi eld of structural a large number of structures in his career, chemistry, using the experimental meth- what he did work on was timely, interest- ods of x-ray diffraction and his thorough ing, and diffi cult. His thesis focused on the Jürg Waser, who was president of the knowledge of mathematics; he particularly structures of β-carotenes, and principally ACA from 1960 to 1961 (vice-president, enjoyed the concepts and notations of dy- on the three-dimensional structure deter- 1959-1960), died at his home in La Jolla adics. He was one of the fi rst to include mination of 15,15ʼ-dehydro-β-carotene–a on August 16,2002 at the age of 86. He is “restraints” in the least-squares refi nement formidable and very interesting molecule survived by his wife Plüdi, children Nicki, process. After his retirement he turned at the time because it contained a long Peter and Kathy, grandson Andrew Waser, more and more to questions involving basic trans chain of alternating single and double and stepson Roy Weiss. thermodynamics, and often collaborated on bonds. Following that, he reported on a this subject with his close friend, the late Jürg was born in Zurich and attended the redetermination of the structure of KBrF4, University of Zurich. He went to Caltech Verner Schomaker (also a past president of and “Marshed” an earlier report of the struc- on a one-year graduate exchange program the ACA) and with Hans Kuhn of the Max ture. He also determined the structure of in 1939 but remained because of World War Planck Institut at Goettingen, Germany on dicobalt hexacarbonyl diphenylacetylene, II, receiving his PhD (chemistry) in 1944 theories concerning the origin of life. which was one of the fi rst organometallic under the supervision of Linus Pauling. Jürg was tall and stately, and an excel- compounds with a metal-metal bond. At He continued at Caltech as an Instructor lent dancer - particularly enjoying Viennese MIT he worked with David Shoemaker in Mathematics and a Research Fellow in waltzes. He also enjoyed camping and the on programming the new IBM 704, with Chemistry until 1948, when he returned to outdoors. He returned to Switzerland most improvements on 3D Fourier and Patterson the University of Zurich. He soon came summers, and it is easy to visualize him map calculations, based upon Schomakerʼs back to the United States as Professor of striding along with an alpenstock and a “M-card” system at Caltech (on the IBM Chemistry at Rice University in Houston, red-feathered hat, planning in his mind a 402 tabulator and sorter). In addition, he and returned to Caltech as Professor of lecture on chemical equilibrium. focused on two very interesting structures: Chemistry in 1958. He retired in 1975. cyclooctatetraenecarboxylic acid (from Dick Marsh Jürgʼs primary responsibility at Caltech Arthur Copeʼs lab) to ascertain the shape of the molecule and bonding details, and was to teach the introductory chemistry William Glenn Sly (1922-2002) course required of essentially all under- on the R-phase of the ternary compound σ δ graduates. He taught it meticulously; Mo-Co-Cr, with a comparison to the , , meticulous in his preparations for lec- and P-phase structures. tures, meticulous in his insistence that Bill began teaching at Harvey Mudd he thoroughly understand the subjects College in 1958, retired in 1992, and himself, meticulous in his supervision of continued to teach laboratory courses part the Teaching Assistants. He was famous time. His tenure of 34 years was at the for his “pop qwisses” (pronounced with time the second longest in college history. his native Swiss accent), and for his stern Billʼs teaching and research interests were yet sympathetic mien. In effect, he ruled in physical chemistry. He was referred to as the course with an iron hand - well hid- “Wild Bill” and as “The Snowman” for the den under a soft glove, for he was always amount of information he presented in his willing to give help to any student who courses. He set and maintained the college sought it. When he could fi nd no satisfac- record of fi lling seventeen boards during a tory textbook for the Analytical Chemistry William G. Sly, professor emeritus of fi fty-minute PChem lecture, often without portion of the laboratory work, he wrote chemistry, Harvey Mudd College, died the use of any notes. Though formidable one; it went through two editions and was on September 9, 2002. He was born on in his lecturing style, Bill was completely

6 7 Winter 2002 Obituaries Con't / Awards Winter 2002

approachable one-on-one. He possessed a The Gregori Aminoff Prize in Crystallography wide range of diverse skills–glassblower, instrument maker, and electronics whiz– The Royal Swedish Academy of Sciences has awarded the prize for 2002 to Meir that were of invaluable use in designing Lahav and Leslie Leiserowitz from the Department of Materials and Interfaces, Weiz- laboratory experiments; undoubtedly skills mann Institute of Science, Rehovot, Israel, for their fundamental studies of crystal acquired from his early days at Caltech growth and application to separation of enantiomers and for their studies of surface while working for Sturdivant. Many of the structures by synchrotron radiation. The prize was presented at the ordinary meeting PChem lab experiments that he designed of the Academy 11th September. over thirty years ago are still in active use. He loved crystallography, and followed the Lecturers at the advances in the fi eld intermittently. He Aminoff sympo- worked with Joe Krautʼs group at UCSD sium: Left to right: on sabbatical in the late 1970ʼs, and later Ivar Olovsson (or- worked with me at Caltech on the structure ganizer), Michael of an organometallic photolysis product. Ward, Meir Lahav, When I gave a seminar at HMC earlier this Jack Dunitz, Angelo year on microcrystallization and advances Gavezzotti, Lia Adda- in structural genomics, he had a number di, Leslie Leiserowitz, of questions afterwards. Jens Als-Nielsen, In addition to his rigor and love of Michael McBride, science, Bill was an avid sportsman. He Stephen Byrn. enjoyed tennis and softball, as well as fi shing, camping, and skiing. Legend has it that he once fi elded fi rst base in a softball A symposium on the theme ʻCrystal Growth and Surfacesʼ was arranged the follow- game at Caltech with a full, hard leg cast ing two days. The following lectures were delivered: (his leg broken from a skiing accident); fortunately, when he made a hit, the other Meir Lahav, Weizmann Inst: Shaping crystals with ʼtailor-madeʼ auxil- team let him use a pinch runner. He seemed iaries; Lia Addadi, Weizmann Inst: Chirality at the interface between to fold sports, science, and other interests crystals and biology; Michael Ward, Univ of Minnesota: Crystal growth together easily. As an example, to complete interfaces: Visualization and controlled nucleation; Michael McBride, Yale : Crystal growth and dissolution near equilibrium: Direct obser- the requirements for a graduate degree, vation by atomic force microscopy; Stephen Byrn, Purdue University: Caltech students would typically prepare Crystallization and solid state chemistry of pharmaceutical compounds; and defend a few research proposals after Jack Dunitz, ETH Zürich: Polymorphism: The same yet different; Jens presenting their dissertation to the faculty. Als-Nielsen, Niels Bohr Inst: The physics and use of synchrotron ra- Not surprisingly, one of Billʼs proposals diation for studying surfaces and interfaces; Angelo Gavezzotti, Univ of was a detailed plan on how to improve Milano: Understanding crystal nucleation: Can a cheap computer help a the Caltech Chemistry softball team. At million-dollar project?; Leslie Leiserowitz, Weizmann Inst: Crystalline HMC, he was critically important in the Architectures at the air-water interface. Relevance to crystal nucleation. development and nurture of the athlet- ics program, and Bill was well-known Ivar Olovsson throughout Southern California for his participation in SCIAC (Southern Califor- Alexander von Humboldt Research Award nia Intercollegiate Athletic Conference). He also designed and installed the fi rst Vladimir G. Tsirelson, Professor and Head of the Quantum Chemistry Department sound system in Ducey Gym. He was a at the Mendeleev University, Moscow, has been named as a recipient of the 2002 Al- dedicated Dodgers fan. It was not unusual exander von Humboldt Research Award in the fi eld of crystallography. He received to fi nd him in the lab or his offi ce working the award for his contribution to the development of theoretical principles of accurate with the broadcast in the background. x-ray diffraction analysis, methods of accurate measurement, and interpretation of An early letter of recommendation stated electron density and electrostatic potential. He has also created numerous schemes for that he was a “diamond in the rough.” He calculation of electronic properties of crystalline systems. The remarkable feature of was, indeed, multi-faceted, brilliant, the Prof. Tsirelson's research is that it combines quantum chemical methods and x-ray sharp, and tough without the polish. His and electron diffraction experiments. These studies have provided a step towards an students, colleagues, friends, and family essentially new level of knowledge concerning bonding in molecular and crystalline will all miss his friendship, intellect, en- systems. Now Prof. Tsirelson will continue his research in collaboration with Muenchen ergy, and support. Technical University, Wuerzburg University and Potsdam University. Bernie Santarsiero

6 7 ACA Summer Courses in Crystallography Winter 2002 Winter 2002

The ACA Summer Course in Small Molecule The ACA Summer Course in Macromolecular Crystallography. Crystallography.

This course will be offered August 3 - 13, 2003 at the Indiana Illinois Institute of Technology (IIT) and the crystallographers of Univ. of Pennsylvania, in the town of Indiana located about 80 northern Illinois and southern Wisconsin announce an upcoming miles east of Pittsburgh. Each day there will be 3 lectures in the ACA summer school in macromolecular crystallography. It will be morning on single crystal and powder diffraction methods, fol- held sometime close to the 2003 ACA meeting (exact dates willl lowed by afternoon and evening workshops for problem solving be set shortly) on the campus of Illinois Institute of Technology, and for crystal structure determination. Attendees are encouraged on the south side of Chicago near Comiskey Park. The course will to bring their own single crystal or powder samples for X-ray data include lectures and laboratory sessions at IIT as well as extensive collection. Attendees are expected to have at least an undergradu- hands-on experiments at several of the Collaborative Access ate science degree. No prior experience of X-ray crystallography Team beamlines at the Advanced Photon Source (APS), Argonne will be assumed, but attendees are advised to read in advance National Laboratory. APS is the brightest source of X-rays in “Crystal Structure Analysis: A Primer”, by Jenny P. Glusker and the US and has several beamlines dedicated to macromolecular Kenneth N. Trueblood, Oxford Univ. Press (1985). and small-molecule crystallography. Discussions are underway to The organizers aim for a total of 30 attendees, who in augment the IIT and APS portions of the course with laboratory past years have come from academia (students and faculty), sessions at other academic crystallographic facilities in northern government and corporate institutions, both in the U.S. and Illinois. The course will include both small-molecule and mac- from abroad. Tuition will be $200. Dormitory housing at IUP romolecular crystallographic topics, and participating faculty (including breakfast and lunch) is available for a total of $294. will be drawn from several of the Chicagoland and Wisconsin Fifteen graduate student scholarships will be offered. These will universities. Students participating in the course will be invited consist of a waiver of tuition and dormitory costs. The scholar- to stay in student housing at IIT for reasonable rates. Funds for ships will be awarded based on the studentʼs (1) scientific ability, the course will be derived from the ACA itself, from the IUCr, (2) expected benefits from the course and (3) skills in English. and from corporate contributions. IIT is providing space and intellectual resources, as is the APS. For further information Instruments available will be two Bruker-Nonius single crystal contact: Andrew J. Howard, Associate Professor of Biology, IIT, diffactometers (a CAD4 at IUP and a modern instrument with 3101 S. Dearborn St, Chicago IL 60616, phone 312-567-5881, CCD detector located at the University of Pittsburgh which will fax 312-567-3576, e-mail [email protected]. be electronically linked to the X-ray Lab at IUP). Also available will be a Bruker-Nonius D8 powder diffractometer in the X-ray The organizers of this ACA Course shall observe the basic Lab at IUP. There will be adequate computing facilities includ- policy of nondiscrimination and affirm the rights of scientists ing access to the Cambridge structural data base and the ICDD throughout the world to adhere or to associate with international powder diffraction data base. scientific activity without restrictions based on nationality, race, color, age, religion, political philosophy, ethnic origin, citizen- The lecturers for the course will be Robert Blessing (HWI, ship, language, or sex, in accordance with the Statutes on the Buffalo, NY), Bryan Craven (IUP; emeritus Univ. of Pittsburgh), International Council of Scientific Unions. At this Course, no Steven Geib (Univ. of Pittsburgh), Charles Lake (IUP), David barriers will exist which would prevent the participation of bona Smith (Hospital for Sick Children, Toronto; emeritus HWI, Buf- fide scientists. falo, NY), James Stewart (emeritus Univ. of Maryland), Patrick Woodward (Ohio State Univ.) and John Woolcock (IUP). Andrew Howard The Course registration form can be obtained from the ACA web site at www.hwi.buffalo.edu/ACA/. Completed forms must be received before June 1, 2003 by Prof. Bryan Craven, Chemistry Department, Indiana University of Pennsylvania, Indiana, PA 15705, USA or electronically by Prof Lake at [email protected]. Further information will be updated on the web site or can be obtained from [email protected]. Eisenberg Elected to National Academy The organizers of this ACA Course shall observe the basic David Eisenberg, professor of biological chemis- policy of nondiscrimination and affirm the rights of scientists try and molecular biology, University of California, throughout the world to adhere or to associate with international Los Angeles, and director, UCLA-US Department of scientific activity without restrictions based on nationality, race, Energy Laboratory of Structural Biology & Molecu- color, age, religion, political philosophy, ethnic origin, citizen- lar Medicine was recently elected to the Institute of ship, language, or sex, in accordance with the Statutes on the Medicine, one of the four sister institutions that make International Council of Scientific Unions. At this Course, no up the National Academies. barriers will exist which would prevent the participation of bona fide scientists. Bryan Craven and Charles H. Lake, Organizers.

8 9 Winter 2002 Annual Reports from ACA Standing Committees Winter 2002

ACA Continuing Education Committee. ACA Communications Committee

All four members met during the ACA San Antonio Meeting, The activities of the Communications Committee since the noting that over the past few years our committee had become Los Angeles ACA Meeting have involved: rather moribund so that, by default, some of its responsibilities had 1. Redesigned ACA web site. been taken over by the ACA Council. This includes the review of ACA travel grants to assist students in attending meetings and The Committee participated in the implementation of the re- the review of proposed workshops submitted by the SIGʼs for designed ACA web site. Our involvement consisted of providing forthcoming ACA meetings. design opinions via electronic mail and testing features of the redesigned web site prior to final rollout. Current members want to reinvigorate the Continuing Edu- cation Committee and to resume responsibilities that we were 2. Educational Links on the ACA web site. elected to provide. We believe that the Committee should become The Committee continues to interact with Howard Jones, a more effective in advising the ACA Council regarding Continu- member of the ICDD. Dr. Jones is heading an effort to upgrade ing Education. the educational content of and educational links available from First, we have drafted Guidelines for ACA Workshops which the ICDD web site. Our intention is to work jointly to identify we will submit to the ACA Council. Our members have noted useful crystallographic educational web links and materials that that there seem to be no uniform standards for these workshops. are not yet available from either the ACA or ICDD web sites. Workshop sessions should not be interchangeable with lectures that 3. “Crystallography Web Watch” column in Newsletter. are given as part of the scientific sessions of the ACA. Workshops The Committee continues to author a “Crystallography Web should allow hands-on participation so that attendees can practice Watch” column for the ACA Newsletter. Committee members their skills. Attendees should fill out evaluations of the workshop identify web sites of interest to crystallographers and briefly sum- to be reviewed by our committee. Workshop organizers should marize the content of these sites. Columns have been published provide the Buffalo ACA office with a summary and with a copy in every issue of the Newsletter since Fall 2001 Our intention is of handouts, CDs or other material used in the workshop. to continue writing these columns for inclusion in future issues Second, our committee should have a role in advising the of the ACA Newsletter. We urge the ACA membership to help us Council about the Summer Courses in Crystallography which in this effort by forwarding the addresses of their favorite web have been offered over the past decade and which will resume sites to the Committee chair. in the summer of 2003. At the end of the course, the organizers 4. Press kit for Meetings and other ACA uses. should provide our committee with a summary statement and evaluations gathered from the attendees and should also furnish The Committee continues to explore the development of a statement of their intentions for subsequent years. a “press kit” that would contain information about the ACA, scientific advances involving crystallography and details about Third, our committee should be active in sponsoring sessions ACA meetings. One use for the kit would be to publicize the at ACA meetings which are related to crystallographic education. ACA and crystallography to the local press of a meetingʼs host While such sessions have been a valuable part of recent meet- city, leading to regional, and possibly national, press coverage ings, they have been the result of individual initiatives within of this and future meetings. the SIGs without having the formal endorsement of the ACA as a whole. The majority of our efforts have centered on the Internet and its effective use in crystallographic research and education. We are particularly interested in the ACA web site being kept current and Phillip Fanwick, Winnie Wong-Ng, Marilyn Olmstead, interesting. The Committee is unaware of a formal mechanism and Bryan Craven, Chairman to add new links, especially those identified in “Crystallography Web Watch” columns, to the ACA web site. Such a mechanism should be established or better publicized if it is already in place. We can think of no better way to enhance the impact of “Crystal- lography Web Watch” than to include links identified therein on the ACA web site.

F. J. Rotella, Chairman, J. Sack, J. Krause Bauer, and K. Onan

From the PDBʼs Molecule of the Month feature by David S. Goodsell. PDB ID 1fha, Lawson, D. M., Artymiuk, P. J., Yewdall, S. J., Smith, J. M., Liv- ingstone, J. C., Treffry, A., Luzzago, A., Levi, S., Arosio, P., Cesareni, G., et al.: Solving the structure of human H ferritin by genetically engineering intermolecular crystal contacts. Nature 349 pp. 541 (1991).

8 9 Web Watch Winter 2002 Winter 2002

Crystallography Web Watch image simulation software that can calculate and display TEM images and diffraction patterns. The second program, CrystalKit, The ACA Communications Committee continues its “Web allows crystalline defects of various kinds, from point defects to Watch” in an attempt to keep members informed of useful (and grain boundaries and precipitates, to be built starting from single fun) web sites, primarily of the crystallographic persuasion. While crystal data. Both programs can be used in tandem (i.e., output some of these sites may be well known to you, other readers from one can be input to the other): www.totalresolution.com/ might not know about them... Old Source Code — Source code of crystallographic software Periodic Table online — Webelements is one of the more dating as far back as the 1960ʼs may be downloaded from the complete periodic tables available on the web. Selecting an ele- Crystallography Source Code Museum. Many FORTRAN “golden ment provides not only the usual information on physical and oldies” may be found there, as well as more recent C and C++ chemical properties but also the name of the element in seven code: www.cristal.org/museum languages, information on the elementʼs preparation or isolation Calling All Rockhounds — Bobʼs Rock Shop is an online pub- and links to pages describing compounds of the element and lication targeting rock collectors, lapidary hobbyists, gemologists, their chemistry (with references). Photographs of the elements mineralogists and other rockhounds. Of interest to crystallogra- and depictions of their atomic and crystal structures are also phers is a page by Mike and Darcy Howard explaining crystals, present, as are some clever cartoons based on the elements and unit cells, symmetry, crystal systems and common habits found their properties. www.webelements.com in minerals very nicely. Other interesting links include a mineral Women in Science — The San Diego Supercomputer Center identifi cation key, the hardness of minerals and rocks and a min- has an excellent web page giving short biographies of sixteen eral specimen gallery containing many beautiful photographs: women who have made signifi cant scientifi c contributions(ww www.rockhounds.com/rockshop/table.html#xtal w.sdsc.edu/Publications/ScienceWomen/). The profi ledWomen Have a favorite web site that youʼd like to see in a future in Science include two crystallographers, Dorothy Hodgkin and Crystallography Web Watch and possibly linked on the ACA Rosalind Franklin. Hodgkinʼs life and career are also profi led in web site? If so, send the web address and a short (1 or 2 sentence) an episode of The Engines of Our Ingenuity, a National Public description to Frank Rotella ([email protected]) Radio program that tells the story of how our culture is formed Frank Rotella. by human creativity. A transcript of the episode (#933) is avail- able on the University of Houstonʼs College of Engineering web site(www.uh.edu/engines/epi933.htm), as are those of the over 1750 episodes of the program. Biographies of both women can also be found on the web site for the Public Broadcasting Systemʼs television series, A Science Odyssey (www.pbs.org/ wgbh/aso/databank/), which details 20th century discoveries and the people who made them. X-ray Data Booklet online — A web version of the latest edi- tion of the X-ray Data Booklet is now available. The booklet, fi rst published in 1987, is a useful compendium of graphs and tables providing data on all things x-ray. The web site is organized like the booklet. Most links download PDF fi les of sections in the booklet, and tables are available in both HTML and PDF formats. The information provided is particularly useful to those doing experiments at synchrotrons: http://xdb.lbl.gov MERLOT — A particularly fi ne web site (and wine, for that matter) is MERLOT, the Multimedia Educational Resource for Learning and Online Teaching. MERLOT is a free and open resource designed primarily for faculty and students of higher education. Copious links to online learning materials in virtu- ally all subject areas are collected there along with annotations such as peer reviews and assignments. In the areas of science and technology alone, MERLOT has over 3000 links, which currently include 460 biology, 186 chemistry, 51 geology and 1434 physics web pages: www.merlot.org/Home.po The 2003 ACA Meeting in Northern Kentucky will For the Macintosh user — Total Resolution, a US commercial include a special symposium on Time-Resolved software vendor specializing in scientifi c software for use in Crystallography, organized by Phil Coppens and electron microscopy and crystallography, sells two products spe- Keith Moffat. cifi cally for the Macintosh.MacTempas is high-resolution TEM

10 11 Winter 2002 What's on the Cover / EtterAward Winter 2002

What's on the Cover ACA Solicits Nominations for a New Award Honoring the late Professor Margaret C. Etter

The ACA is seeking nominations for the new Margaret C. Etter Early Career Award, which will recognize achievement and future potential among those at an early stage in their independent career. The award celebrates Professor Etter's tremendous scientifi c ac- complishments and especially her well-deserved reputation as an outstanding mentor of students and junior colleagues. Nominations may come from any source, but the ACA is especially interested in input from Chairs of Academic and In- dustrial departments, because of the potential summarized in the guidelines listed below to recognize outstanding achievement and exceptional potential in crystallographic research demonstrated by a scientist at an early stage of their independent career. The award honors the memory of Margaret C. Etter (1943- 1992), who was a major contributor to the fi eld of organic solid- state chemistry. Her work particularly emphasized the use of hydrogen bonds and co-crystals. In addition to a large body of experimental work she was the major force in devising a set of rules known as graph sets to describe hydrogen bonds in a way that revealed similarities between structures without being tied up in the crystallographic details. Her experience teaching at an Depicted on the cover of this issue are images from recent mac- undergraduate institution and in working in both an industrial romolecular neutron crystallography experiments. The growing and academic setting gave her an unusually broad perspective interest in neutron crystallography is paralleling the development from which to mentor students and to support and encourage of dedicated beamlines, new detectors, and new software tools to colleagues. She had a love for people, for science, and especially handle multi-wavelength data. At moderate resolution, neutron for people who do science, that we honor. diffraction data can provide strong support for the orientation of Established in 2002 as an annual award, it consists of an hono- hydrogen atoms in water molecules, and can elucidate the ioniza- rarium plus travel expenses to accept the award and present a tion states of amino acids. Neutron diffraction is unsurpassed lecture at the ACA annual meeting. as a method for accurately locating the positions of hydrogen atoms, especially the mobile hydrogens needed for determining Award Guidelines enzymatic mechanisms, hydrogen bonding patterns, and solvation of macromolecules in enzymes and other macromolecules. (On Scientists involved in crystallographic research in the broadest the bottom right, neutron density of a tryptophan residue from sense will be eligible for the award. At the time of the closing rubredoxin clearly shows the difference between H atoms (red date for nominations, nominees must be no more than 10 years contours) and D atoms (blue contours) (kindly provided by Robert beyond the awarding of their PhD degree, not including career Bau)). The new LANSCE macromolecular neutron beamline breaks, and must have begun their fi rst independent (not post- at Los Alamos has been commissioned (upper right), providing doctoral) position within the past 6 years. Nominees employed an opportunity to collect diffraction data from larger proteins in tenure-track academic positions must not yet have received such as D-xylose isomerase (middle right, left side), from large tenure. Self-nominations are not permitted. Within these guide- crystals grown in hardware developed by NASA for microgravity lines, eligibility should be considered as broadly as possible. studies (bottom middle). Topics ranging from structures to new Nominees may be employed in regular academic positions, as beamlines and proposed new sources will be discussed in this service crystallographers, in industrial positions, or in government yearʼs Transactions Symposium at ACA 2003. When the next laboratory positions. Nominations must include as a minimum a generation of neutron sources such as the Spallation Neutron nomination letter clearly indicating the accomplishments of the Source (SNS) become operational in several years, the crystal- individual since beginning their independent career and assessing lographic community will benefi t from an increase of several the future potential of the nominee. Additional supporting letters orders of magnitude in neutron fl ux. Neutron scattering and and a c.v. for the nominee may be provided but are not require- diffraction will soon become more powerful and more widely ments. The original deadline for nominations having passed, available tools for macromolecular crystallographers. we have EXTENDED THE DEADLINE TO 15 JANUARY. Nominations should be submitted to: Margaret C. Etter Early Career Award Gerry Bunick ACA - P.O. Box 96 Ellicott Station Buffalo, NY 14205-0096

10 11 Doug Dorset - Patterson Award Lecture Winter 2002 Winter 2002

Correlations, Convolutions and the Validity In the beginning of crystallographic structure analysis, after of Electron Crystallography -Patterson Award the obvious, simple structures that could be easily solved by trial and error were examined, some other means was needed to Lecture, 2002, San Antonio, Texas fi nd unknown phase terms. In 1934, A. L. Patterson saw that it was possible to apply the autocorrelation function of observed It all started rather innocently… On 1 April 1972, we moved diffraction intensities (i. e. the phaseless Fourier transform of from Albany to Buffalo, NY. It was a beautiful, sunny, warm- a power spectrum) for this purpose, since at atomic resolution, ish, early spring day and we even had a picnic on the side of the this is equivalent to an interatomic vector map, with all vector NY State Thruway. Approaching Buffalo, we noted an ominous origins shifted to a common point. This became the primary tool black cloud hovering over the city. Sure enough, as we started for structure analysis for many years. (The correlation function to unload the truck, it started to rain. “At least”, said my wife, and the related convolution integral fi gure prominently in crystal- “it is not snowing”. As if on cue, it started to snow. lography for the description of many phenomena, including the Several days later, I walked into the Electron Optics Labo- repeat of a motif by a space lattice as well as thermal motion. ratory at Roswell Park Memorial Institute. I had a brand new An important direct methods relationship, the Sayre equation, is NIH post-doctoral fellowship and fully expected to spend the also expressed as a convolution. Other expressions containing next two years studying lipid monolayers on a water surface by these operators will be discussed below.) Later, Hauptman and x-ray scattering. Dr. Parsons looked at me and said, “We need Karle (and others) developed the well-known ʻdirect methodsʼ in an electron diffractionist to study hydrated protein crystals in crystallography, revolutionizing the art of structure determination. an environmental chamber. This is your assignment.” Having Typically, crystallographic phases are expressed as linear sums, scarcely seen an electron microscope before, thus began my the value of which can be predicted with a probability dependent career in electron diffraction. (Donald Parsons had presented a on the magnitudes of the normalized diffraction amplitudes. It seminar in our department at the University of Maryland School is argued that, since there are more simultaneous equations than of Medicine, stating how electron diffraction might be useful for unknowns, the phase problem can be solved. A relationship be- solving membrane lipid structures. At the time I had consider- tween one type of phase invariant sum and the Patterson function able diffi culty in crystallizing any lipid suitable for x-ray data had also been derived by Hauptman and Karle. In their paper it collection on a diffractometer. When I expressed my interest was stated: “It is apparent to the nature of the formulas described in electron diffraction as a solution to my problems, my thesis here that the accuracy with which phases may be determined advisor dissuaded me from undertaking such work as it was too depends on the quality of the Patterson function”. The prophetic diffi cult a fi eld for me. Moreover he advised me not to pursue signifi cance of this statement to electron crystallography will be a career in research but, rather, to fi nd a teaching position at a explained below. small college.) What is electron crystallography? If one is faced with micro- What exactly is crystallography? Structural crystallography crystalline materials, it is logical that a radiation more strongly has mostly relied on the measurement of x-ray diffraction in- scattered by matter than x-rays might be useful, particularly if tensities from single crystals. “Solution” of a crystal structure single crystal patterns could then be obtained from individual means fi nding phase values to assign to diffraction amplitudes. microcrystals. Electrons, which are scattered 106 more effi ciently This, effectively, creates a high-resolution lens for a hypothetical by matter than are x-rays, fi t this requirement. While the advan- microscope to view atomic positions within the crystal unit cell. tages for measurement of unit cell constants and determination (This explanation of diffraction in terms of conjugate planes of a of space group symmetry are obvious, one can also ask if the lens was never obvious when I studied crystallography in graduate intensity data could also be used in a structure determination, in school, since many x-ray crystallographers are not familiar with the same fashion that x-rays are. If this were possible, then we this construct. Oddly enough, I fi rst learned about the concept would have electron crystallography. For example, comparing of Fourier transform pairs from an electrical engineer, turned a selected area electron diffraction pattern from a zeolite to its membrane biophysicist, during my fi rst post-doctoral study at one-dimensional powder x-ray pattern, it is clear that there is SUNY Albany. Although then encountered in the context of much more information inherently in the former single crystal signal analysis of ion fl uxes across membranes it is exactly the pattern. concept that immediately clarifi ed the underlying concepts of The attractions of electron crystallography are several. We have crystal structure analysis for me.) already mentioned the avoidance of refl ection overlap problems Many materials favor the microcrystalline state such that one experienced with powder data. The small electron wavelength cannot collect single crystal x-ray data and must rely instead on (100 kV electrons have a wavelength about 1/40th that of a Cu powder diffraction. Although there has been some progress in Kα x-ray) permits collection of a complete diffraction zonal the direct determination of crystal structures from powder data, pattern at a single crystal setting since the Ewald sphere has a it is often not easy, mainly because refl ection overlap presents a very large radius. As mentioned also, the strong scattering cross- number of problems. These include the determination of space section allows use of individual microcrystals for data collection. group symmetry, as well as unit cell constants. Separation of Different ratios of scattering factors sometimes means that light overlapped intensities is also not trivial, especially for high-sym- atoms are more visible in the presence of heavier ones than they metry space groups where such overlaps are exact. are in x-ray crystallography. Atomic charge strongly affects the

12 13 Winter 2002 Doug Dorset - Patterson Award Lecture Winter 2002

electron scattering at low angles, theoretically facilitating the and West was exacerbated by the Cold War. While Western direct study of charge density distributions. researchers remained skeptical about the possibility of an elec- tron crystallography, Russian researchers continued to report a number of structures determined from electron diffraction intensi- ties. It was claimed, e. g. in the work of B. K. Vainshtein. that hydrogen positions in organic structures (e. g. diketopiperazine and paraffi ns) could be determined more accurately by electron diffraction than by x-ray crystallography. On the other hand, it was not clear how useful electron diffraction intensities would be for the determination of new crystal structures since many of the compounds examined in Moscow had been characterized earlier by x-ray crystallography. (Many of these events took place in the 1950ʼs – e. g. the latter part of A. L. Pattersonʼs career, the development of direct methods, the formulation of the multiple beam dynamical theory for elec- trons, the ʻelectronographicʼ determination of crystal structures The zeolite zsm5 in projection in Moscow – not to mention the deaths of Stalin and Prokofi ev Indeed electron crystallography had been vigorously pursued on the same day. I was, however, blissfully unaware of most in Moscow, beginning in the 1940ʼs, mostly in the laboratory of this as I attended Strayerʼs school, a model for Harbaughʼs of Prof. Z. G. Pinsker. Instead of using an electron microscope poem, “Das alt Schulhaus an der Krick” (in the Pennsylfawnisch to obtain the electron diffraction pattern from a microarea, an dialect), that housed 6 grades in one room. It was equipped with electron diffraction camera illuminating ~ 1-mm diameters was outside privies and a hand-pump for water. Coal for fueling the used instead to observe so-called ʻoblique textureʼ patterns. While corner stove was in the basement. I continued to be unaware of suffering from some of the overlap problems encountered in most of this all through high school and then my four years with powder x-ray diffraction, the advantage of sampling such a large the Brethren, although I did receive a healthy dose of German area was claimed to minimize the inevitable dynamical scatter- pietism with my training in chemistry. ing interactions caused by the strong beam interaction with the Eventually I moved to a metropolitan area for graduate school sample and the excitation of more than one diffracted peak at a where I was seduced by used book stores, beginning an addiction, single crystal setting. It was claimed that only a primary (two- bibliomania, that plagues me to this day. As mentioned above, beam) extinction correction should be invoked when needed for we then moved to upstate New York, eventually Buffalo. My such data sets. post-doctoral experience with electron diffraction at least pro- From this arose a controversy with electron diffractionists duced nice patterns from a fully-hydrated protein and the data in the West who largely depended on electron microscopes for seemed to be suitable for structure analysis, although I had no their experiments, emphasizing single crystal diffraction and the clue how I would realize that. During that time, I attended a resultant multiple beam interactions. Multiple beam dynamical workshop on direct methods at the neighboring Medical Foun- scattering theory is quite complicated. For example in a series dation of Buffalo and later was offered a job there. That lasted approximation, the measured dynamical structure factor am- for 27 years via a number of grants from the NIH and NSF. We plitude can be shown to include the desired kinematical term continued to practice snow-shoveling and became enthusiastic but this is modifi ed by higher terms including weighted n-fold cross-country skiers, as the number of books inside increased to convolutions of all the diffracted beams in the diffraction pattern. match the copious snowfall outside.) (For defect containing crystals, a similar series can be written to The proximity of electron diffraction investigations of phos- include self-convolutions of all excited zonal intensities, to be pholipid structures to continued development of new direct added to the desired kinematical intensity.) It was not obvious, methods by Herb Hauptmanʼs group at the Medical Foundation therefore, how useful intensities could be obtained in an electron of Buffalo led to the inevitable attempt to use these methods to diffraction experiment for structure analysis, since the unknown solve a crystal structure with electron diffraction data. Indeed, crystal structure was needed a priori to calculate the multiple attempts with data sets from two different polymethylene chain beam interactions. Although the infl uence of higher-order terms packing arrays were quite successful. However, it was thought in the dynamical scattering model could be reduced by decrease that, since there was only one dominant scattering species, the of the electron wavelength (by increasing the electron accelerat- success was probably coincidental. Later, in a collaboration ing voltage) and minimization of the crystal thickness, it was with B. K. Jap and R. M. Glaeser at UC Berkeley, where test assumed without proof that the single scattering or kinematical dynamical diffraction data were generated for two other more limit must be satisfi ed to permit anab initio structure analysis to complicated organic molecules, it was found that there was a be undertaken. An exception might be the case of thin crystals domain of crystal thickness/electron wavelength where the dif- of light atom materials, for which the dynamical interactions fraction intensities were of suffi cient quality forab initio struc- would not be very strong. ture determinations by the tangent formula. More importantly, The disagreement between electron diffractionists in the East the criteria needed for collection of useful electron diffraction

12 13 Doug Dorset - Patterson Award Lecture Winter 2002 Winter 2002 intensity data could be realized in the laboratory. This opened Cowley, one of the developers of the multiple beam dynami- up the fi eld of organic structure determination, as is described in cal theory, in his early attempts to solve crystal structures from my monograph Structural Electron Crystallography, published electron diffraction intensities. He had exploited a power series by Plenum in 1995. Application areas have included: linear in intensity to construct a modifi ed Patterson function wherein polymers, polydisperse linear chain arrays, aromatics, non-linear details of interatomic vectors could be more easily discerned optical materials, small molecules, and buckminsterfullerenes, from dynamical data. very often by direct methods. Meanwhile Unwin and Henderson Meanwhile there was the matter of the earlier Russian electron had published an important description of a method for protein diffraction analyses. Were these on the level? Prof. B. K. Vain- structure determination in the electron microscope by low dose shtein had been awarded the Ewald Prize by the IUCr in 1990 techniques, using the Fourier transform of noisy micrographs to at the Bordeaux Congress. This motivated me to re-examine his provide phase terms for electron diffraction amplitudes. (Even- data set from diketopiperazine. To my great astonishment, direct tually, I was fortunate enough to spend a yearʼs sabbatical at the methods (fi rst: symbolic addition, later: the tangent formula) University of Basel to gain some fi rst-hand experience with this solved the structure easily. Many other texture data sets from methodology in the collaborative structure determination of a organics and inorganics obtained by the Russian laboratories transmembrane porin.) could also be used for direct determinations. In other words, A number of direct methods had been found to be useful in the Russian electron crystallographers had been correct all along electron crystallography, e. g. symbolic addition, the tangent but unfortunately they had not demonstrated the ability to solve formula, the Sayre equation, the minimal principle, and maximum structures directly from their observed data in order to quiet entropy and likelihood (the latter by Chris Gilmore in Glasgow, criticism from the West. a good friend and collaborator). The reason for this success seemed to be that, even with demonstrable dynamical scattering, the clustering of large |Eh| terms seemed to correspond more or less to the kinematically strong terms. Both three- and four-phase invariants were useful, and, some errors were permitted in the phase determination. Materials containing heavier atoms were approached much more timidly, however, due to perceived problems with dynami- cal scattering. In 1979, Prof. Natsu Uyeda published enticing 2.0 Å electron micrographs of an organometallic dyestuff, cop- per perchlorophthalocyanine, at 500 kV. In these images the positions of copper and peripheral halogens could be correctly determined but the organic moiety was not at all clearly resolved. The challenge, therefore, was to complete the structure from Diketopiperazine from Vainshtein's texture electron diffraction data. Obtaining a suitable data set at 1200 diffraction data kV at the high voltage electron microscope in Albany, NY, we The utility of texture electron diffraction intensity data for ab found that the desired structure determination could be carried initio structure analysis does not invalidate the existence and out in several ways. First, one could use symbolic addition, importance of multiple beam dynamical scattering. Two things followed by Fourier refi nement, or one could elect to extend 2.0 were made clear, however, from the successful analysis of such or 2.4 Å phases from the direct Fourier transform of electron data. First, it is advantageous to average over various crystal micrographs (one of these taken by John Fryer, another good orientations to record true integrated intensities. Selected area friend and collaborator) by the Sayre equation. The positions of electron diffraction intensities do not comprise optimal data sets. all carbon and nitrogen atoms were found. On average all bond This observation led to the development of a precession mode for distances and angles were reasonable. A cosmetically similar collecting data in the electron microscope by Roger Vincent and result was found for the isostructural perbromo- analog, except Paul Midgley at the University of Bristol. This method exploits that the fi nal C-Br bonds were too short, an expected outcome the Russian result while preserving a single crystal orientation. of dynamical scattering. An example of a three-dimensional structure solved from such

Despite dynamical diffraction, however, the structures could data is that of the alloy AlmFe by Jon Gjønnes and his co-workers be found from the electron diffraction data by direct methods. in Oslo. (Chris Gilmore and I found these data to be favorable The reason for this was that the experimental Patterson func- for direct methods determinations.) The second important point tion, calculated from observed intensities, continued to resemble is that the structure analysis may be useful enough to construct a the autocorrelation function of the actual crystal structure. In trial model, even if the R-factor agreement to the observed data other words, the success of structure determination with elec- is poor. (From the standpoint of an assumed kinematical model, tron diffraction intensities seem to depend on the quality of the this is a dangerous statement because one cannot demonstrate the experimental Patterson function, echoing the comment cited success of a model from observed data alone without making a above from Hauptman and Karle, but with ʻqualityʼ meant in dynamical correction.) Numerous analyses of inorganic structures another way. This criterion had been anticipated by Prof. J. M. are currently reported where this is the case. Our more recent

14 15 Winter 2002 Doug Dorset - Patterson Award Lecture Winter 2002

experience is in the area of zeolite crystallography where so-called diffraction measurements. T-site positions can be found by direct methods on electron dif- The chief criterion for solving a crystal structure from electron fraction intensities. Such determinations may not be easy and diffraction intensity data is that the experimental Patterson func- secondary scattering perturbations can be problematic. tion should adequately correspond to the crystal autocorrelation Another intriguing infl uence of the Patterson function on elec- function. This constraint is quite different than the near approach tron diffraction determinations was evidenced in the study of to the kinematical limit, a constraint that was once assumed low-resolution data from several thin protein crystals. As David without proof. Ab initio structure analyses are possible with Harker originally pointed out (also in a chance discussion when electron diffraction intensities and, contrary to popular belief, he was an emeritus professor at HWI), a protein can be assumed new crystal structures have been solved from electron diffraction to be an assembly of globs. If the scattering factor of a glob were intensities alone. It is therefore pleasant that this work should known then low-resolution data scaled by its transform would be associated with A. L. Pattersonʼs career since it is the inter- lead to a more accurate data normalization than if the aggregate pretability of his autocorrelation function that makes electron of atomic scattering factors were employed for this purpose. crystallography possible. Examples include the 6 Å data sets from bacteriorhodopsin or The main role of electron crystallography seems to be the other similar proteins. If the cross-section of projected α–helices investigation of microcrystalline materials as an assortment of is assumed to be Gaussian, then its Fourier transform would also individual, single crystals. There are numerous problems that be Gaussian. Since fi brous α–helical proteins place center-to- are appropriate. For highly accurate structure determinations, center distances at 15 Å, this suggests a 10-fold re-scaling of the electron crystallography will never supplant x-ray crystallogra- data set to simulate a small molecule problem, where the glob phy, if only because there are fewer data available in comparable scattering factor could be modeled accurately enough by, say, a optimal cases. The major challenge to electron crystallography, carbon scattering factor. For centrosymmetric projections, the currently, is that of structure refi nement. With electron diffraction analysis is easy and highly accurate. For non-centric projections data, constraints are required if a kinematical model is assumed. where symbolic terms are required, one of the structure solu- Efforts are underway, e. g. by H. Zandbergen and J. Jansen in tions is quite accurate – it is just diffi cult to discern which is the Delft, to include dynamical calculations permitting a search for preferred one since no suggested fi gure of merit is suffi ciently a global minimum in refi nement space. Alternatively, Rietveld robust to identify the best solution. This also underscores the refi nements are possible against powder x-ray data after the initial ultimate need for chemical constraints for determining struc- model is derived by electron crystallography. tures at atomic resolution but no such constraints exist for the aggregate of globs. (For the data set from hydrated catalase, Finally, I never was able to determine a phospholipid struc- the analysis was carried out easily from the electron diffraction ture in three-dimensions by electron crystallography. This was data in plane group pgg, allowing me to fi nish my post-doctoral what motivated me to use electrons in the fi rst place but I cannot project 25 years late.) claim success. I am very grateful to the American Crystallographic Associa- tion for the Patterson Award and for the support of those who made it possible. I would also like to thank a number of people for their profound infl uence on my career but cannot list them all here. I should really congratulate my thesis advisor for making me angry enough to follow my own path. It was very clever Orthorhombic of him. I thank Harvey Fishman for being a mensch, igniting bacteriorhodopsin a passion for research, and introducing me to the concept of (6 Å resolution) Fourier transform pairs. I thank Donald Parsons for making a crucial decision for me in April 1972. I thank Herb Hauptman for his support and many fruitful discussions, also about classical music, and the staff at MFB/HWI for providing a basement with an electron microscope for this work. There are a number of good collaborators and co-workers who have paved the way to successful structures and I am grateful; colleagues in Scotland, the Alsace, Switzerland and Germany have been particularly generous. I thank my wife Bonnie for bravely putting up with What can we conclude from all this? Work continues in the vagaries of a free-lancer life with a salary totally dependent electron crystallography in application areas not perceived just on research grants, particularly the attendant neuroses when times a few years ago to be possible. Obviously qualitative electron were tough. I also thank my son Erik for having the guts to do diffraction is a good technique to resolve dimensional and sym- something similar as a musician, now as a violinist in Akad- metry ambiguities left after powder x-ray experiments. This emie für Alte Musik, Berlin. Finally I thank the management of fact has never been disputed. Quantitative electron diffraction ExxonMobil Research and Engineering Co. for their continued structure analysis is also quite possible for organic and inorganic encouragement of my latest work. materials, if proper care is made with specimen preparation and Doug Dorset 14 15 ACA San Antonio - Travel Award Receipients Winter 2002 Winter 2002

ACA San Antonio Travel Awards helpful and provided valuable comments. I have gained confi dence from their friendly Thanks to the generosity of ACA mem- support. Of course, I learned more from bers who contributed to the Etter Travel other people's posters. I felt that I could Award Fund and to our corporate sup- do much better next time. porters it was once again possible to Not only did I enjoy the academic events, provide fi nancial assistance for young but also some extracurricular activities. I scientists to attend the San Antonio ACA liked to walk along the Riverwalk, or sit meeting. Just under 29,000 dollars was down dining beside the water. The view shared by 56 awardees, 18 of whom were was stylish. At the ACA dinner and mixer, from countries outside the US. A full list some professors were very hospitable to of awardees and corporate donors was chat with us, joking and laughing. I felt published in the Summer Newsletter (page close. It is a society I am truly in. Another 36). Followingare reports received from interesting experience was my visit to La a number of the awardees detailing their Villita, where I met an artist. He liked to experiences in San Antonio. paint oriental subjects. I was happy to see his paintings. Now, I often visit his gallery web site. This meeting was an enriching I appreciate the fi nancial support to at- experience. I am grateful to the ACA travel tend the ACA 2002 Meeting. I liked the grant for it. meeting a lot. Sun Tao Among other things, I enjoyed the dis- cussion about the importance of hydro- gen bonds in supramolecular chemistry and crystal engineering. I also liked a lot the discussion about detectors and data processing – data accuracy and precision are very important to good experimental work. The evening session about au- thorship issues was also very nice, and presented interesting features of ethics and crystallography (e.g. how structure determination should be considered in a scientifi c work?). I defi nitely enjoyed the meeting and Finally, I would like to say that it was it was very informative. As a graduate very good to see many Latin American student in biophysics crystallography, I crystallographers at this meeting. I hope was glad to get a protein structure solved it will happen again at future ACA meet- months before, but I still had lots of ques- ings tions about the development and future in this area. The meeting helped me to Bernardo Lages Rodrigues see what other people are doing and how they are thinking. I met, listened to and First at all I want to thank the meeting talked with many famous fi gures in this organizers for the travel grant that allowed area. Previously I could only read their me to attend this important international books, run their programs, but not talk with event. For me all was chatty, because it them face to face. I know them now. I was was my fi rst participation in an important very intersted in the rapid development international meeting. The lectures of the of high-throughput crystallography, and professors Desiraju, Gavezzoti, Aakeröy excited about the possiblities in structural and Keller were very important for me in First of all I want to express my gratitude genomics. I felt a pressure that I would be the development of my PhD. The poster to organizers of the ACA 2002 meeting, far behind if I had not been at the meeting. sessions were also very useful because for giving me the opportunity to attend this I liked the Enzyme Mechanism session, they allowed me to see the different work important scientifi c meeting and present too, and was proud that there were fi ve of other PhD students. I am thankful to all my work to the international audience. It presentations about beta-lactamases. organizers of the ACA meeting. would have been impossible without the To my pleasant surprise, many people Sauli Santos, Jr. support I received. came to see my poster. Some people were The meeting was well organized and

16 17 Winter 2002 ACA San Antonio - Travel Award Receipients Winter 2002

took place in an atmosphere of scientifi c This meeting provided opportunity for collaboration and intensive idea exchange. me to present our new results on solving

The interaction with other scientists pre- the structure of nanocrystalline V2O5 senting works in the same fi eld as mine, as xerogel, and advertise the atomic pair well as with adjacent fi elds gave me many distribution function technique that we new innovative ideas and allowed me to used as a powerful tool for investigating reinterpret and to re-analyze certain issues structure of materials with limited struc- connected with my scientifi c work. tural coherence. I had a wonderful time in San Antonio, Moreover, this was my fi rst oral presenta- visiting many interesting historical and tion at ACA meetings, and it was fun. This cultural places. I was impressed by the past ACA meeting was very valuable for downtown area of San Antonio, visited my research career, and, needless to say, I the Alamo museum, and learned several enjoyed being in San Antonio. Being in his historical facts about Texas and San An- city was more than fun - it was relaxing. tonio. In particular. I enjoyed the food, Emil Bozin culture, music and hospitality. Once again I would like to thank every- I had a great experience at the ACA body who made it possible for me and my 2002 meeting in San Antonio. While I son Hayik (also pictured) to attend this was there I had the opportunity to interact scientifi c gathering in this beautiful city. with crystallographers from all different Siranush E. Bezirganyan areas including academics and industry. This interaction will help me make more informed decisions concerning my carreer after graduate school. Being in an academic setting makes it diffi cult to get a sense of what industrial science is like. I now have a better understanding because of several conversations with industrial crystallogra- phers at the meeting. I also found the sessions to be very helpful in my basic understanding of crystallogra- phy and I will be able to apply information First of all, I would like to thank the from several of the presentations to my own The 2002 ACA meeting in San Antonio ACA for providing the fi nancial support research. I also have a better sense of the this past spring was a very useful experi- for Young scientists from Central and future of crystallography due to presen- ence, and I had quite a bit of fun as well. South America to attend the ACA 2002 tations on robotics and high-throughput I would like to take this opportunity to meeting. It was my fi rst ACA meeting and methodology. thank the ACA for providing the fi nancial my fi rst time in the USA at all. Attending Dave Duda support which allowed me to participate. the 2002 ACA conference in San Antonio The conference represented a wonderful was a very exciting experience. I attended opportunity to meet new people and learn many interesting seminars. Sometimes it about new (and some not so new, but none- was very diffi cult to choose between ses- theless important) issues in the fi eld. sions that were going on at the same time. I particularly liked the“Impact of Scat- The poster session allowed me to share tering on Nanoscale and Nanotechnology” my work and it was a good opportunity session, due to its diverse content. The to exchange scientifi c information and up- talks presented were on various unrelated date my knowledge of Crystallography. I topics, with the only common thing be- now know many authors of famous papers, ing the length-scale. I also enjoyed several books, and crystallographic software re- talks in the "General Interest" session, as lated to my research line. I also enjoyed well as in "From Structures to Material the social events. San Antonio is a great Science” session. The Transactions sym- place for a meeting and to visit. posium “Crystal Structure Determinations Antonio Carlos Doriguetto From Powder Diffraction” I should also mention as it was useful for me to some extent as well.

16 17 ACA San Antonio - Travel Award Receipients Winter 2002 Winter 2002

I am very grateful for the travel award I had the opportunity to participate in this useful was Professor Jane Richardsonʼs that helped fund my trip to the 2002 ACA stimulating meeting. I truly thank the ACA (Duke University) presentation which fo- conference in San Antonio. The conference for the fi nancial support to attend the 2002 cused on detecting and correcting errors gave me the opportunity to interact with Annual Meeting. It also allowed me to during model building. The use of web- some of the leading scientists in my fi eld. present several aspects of my dissertation based tools for analyzing and improving Because I am working in the fi eld of crystal research (abstract entitled “A Halide Sub- protein models was emphasized. Such engineering, I particularly enjoyed listen- strate Bound in the Distal Heme Cavity of readily available resources should result ing to the talks concerning the problems of Myeloperoxidase”). in more accurate PDB depositions. interpenetration in the formation of open An unusually pleasant dilemma at the Aside from the formal seminars, the frameworks using a modular approach. ACA meeting was the tough decision as poster sessions and trade show were excel- Moreover the speakers demonstrated the to which seminar to attend during the con- lent opportunities to have discussions with possibility of using these open frameworks current sessions. On many occasions, I colleagues and to make new acquaintances. as functional materials. I learned much distinctly recall being equally interested These events were held in a relaxed yet from attending the sessions as well as from in two or more concurrent talks! Person- productive atmosphere which promoted talking to other chemists informally during ally, several talks were directly applicable scientifi c discourse. I was especially inter- breaks or at the social functions. I found to my research, e.g. the presentation by ested in a poster located adjacent to mine the time to network with my colleagues Professor Ethan Merritt from Washington which reported a novel structural aspect in the crystallographic fi eld invaluable. I University on the benefi ts of TLS refi ne- of myeloperoxidase, based on a different was also glad for the chance to present ment over fully isotropic refi nement; the crystal form than I had studied during my my poster. At the poster session, I had the talk concerning the use of helium (the “Heli dissertation. Similarly, the presentation opportunity to hear othersʼ perspectives Toledo”) rather than nitrogen cryostats for on Funding Opportunities and Effective on my research and came away with new abating radiation effects during data col- Grant Writing for Structural Scientists ideas to further develop my work. lection by Dr. Leif Hanson of Oak Ridge provided valuable tips on how to secure Eric Elisabeth National Laboratory; and the talk by Dr. funds from public sources, a necessary Howard Robinson (Brookhaven National component of most investigator-initiated Laboratory) discussing data management scientifi c research. I must also mention during synchrotron trips. the entertaining (as always!) yet infor- During the past several years, automation mative talk by Professor Wally Cordes and robotics have become incorporated in (University of Arkansas) on Teaching many aspects of protein crystallography to Techniques. This session was fi lled with facilitate the rapid determination of thou- examples provided by the audience of how sands of structures necessary for the cur- to present many essential topics in courses rent proteomics initiatives. Not surprising, on crystallography. many talks and posters at the 2002 Annual I again express my sincere appreciation Meeting dealt with these spectacular high to the ACA for the Travel Grant which through-put techniques. It was amazing helped defray much of the cost of attending to see the videos and robotics in action, the meeting. By attending the 2002 Annual demonstrating procedures such as crystal Meeting, not only did I have a chance to mounting under cryogenic conditions, learn about state-of-the art techniques but structure solution from nanoliter drop- also to listen to leaders such as Professor lets, and optical plate scanning for signs Douglas Dorset (Exxon Mobil Research of crystal growth. For smaller laboratories, & Engineering), the recipient of the 2002 “trickle down” of this type of technology Patterson Award, who outlined the devel- is resulting in faster setup and analysis of opment of electron crystallography over crystallization trials for suitable crystal the past several decades. I further con- Attending the Annual Meetings of the forms (often the bottleneck in structure served on fi nances by taking advantage of American Crystallographic Association determination). the Roommate Finder by Jeff Deschamps over the past several years has been a (Naval Research Lab, Washington DC) and superb opportunity to interact with both Classical methodologies were also well- represented at the meeting. As a relatively staying at a nearby motel. As a result, other young scientists as well as those I met another speaker, William Watson pioneers who have developed many of the new entrant in the fi eld of crystallography, I thoroughly benefi ted from the talk by (University of Colorado Health Sciences crystallographic techniques widely used Center) who presented his very interesting today. The 2002 ACA Annual Meeting Professor Bernhard Rupp (Lawrence Livermore National Laboratory) which structure of Esa1, an acyl-homoserine lac- in San Antonio was an outstanding con- tone synthase involved in bacterial quorum gregation of both academic and industrial clearly presented many instances of phase bias along with a host of methods to detect sensing. A unexpected ʻbonusʼ of staying research groups. Through the generous at the “RiverWalk” Motel 6 was the daily partial Travel Grant provided by the ACA, and avoid it during model building. Equally

18 19 Winter 2002 ACA San Antonio - Travel Award Receipients Winter 2002

two mile walk! We should have expected any of the three poster-prizes could present invaluable. They not only asked questions this when the cab driver laughed uncon- their work in a short speech. to help me understand the material better, trollably as we mentioned RiverWalk and Jose A. Gavira-Gallardo but also gave me tips on ways to improve Motel 6 in the same sentence. my research and achieve future success. The 2002 San Antonio meeting of the Additionally, they came up with a variety ACA was a stimulating and motivating of similar but new compounds that could event. It was truly outstanding to have be easily incorporated into my research. so much excellent structural biology pre- The variety of topics presented by the sented in just a few days. Events such as professors showed how taking different the Mar Boat rides, the Young Scientists approaches to problems can help one solve Mixer, the Rigaku/MSC Fun Run, and a whole spectrum of problems. the Bruker/Nonius dinner added a pleas- ant touch to the meeting. The ACA staff also deserve special recognition for making the organizational aspects of the meeting, from registration to poster sessions, run seamlessly and on time. I am very appre- ciative for being able to attend the Annual Meeting and I thank the ACA again! Tristan J. Fiedler

I enjoyed the 2002 ACA Meeting in San Antonio. Although it was not my fi rst conference I found it to be the most interesting one. My favorite session was the one on Crystal Engineering, which held a The other graduate students offered a lot of remarkable talks and many posters. I very candid view of their research. They liked Cool Structures as well. Surprisingly, were very willing to talk not only about however, I found some of them were not what had worked for them, but also about so cool. Overall, I liked being a part of the things they had tried that failed. I often conference and having an opportunity to found myself talking with them about show my graduate research. During the reactions and techniques to avoid. This poster session I talked to many interesting could potentially save me a great deal of people and felt much interest in my pre- time and frustration when dealing with sentation from their side. I thank the ACA my own research. They also gave many for their travel grant and many thanks for hints and ideas at ways to improve my awarding me the Pauling prize. It was a current work. Wonderful place. I congratulate the ad- great and stimulating experience. Although I had not anticipated this, vising committee for the selection of San Andrey Kovalesky I also learned a great deal about other Antonio. Thiswas my third ACA meeting; cultures while in San Antonio. Many of fi rst as a student and now as a postdoc- the graduate students attending were from toral I have always enjoyed this reunion. I would like to thank the American foreign countries and the interaction with From my fi rst time in Buffalo, where the them both socially and professionally gave organization gave me the opportunity to Crystallographic Association for providing funding for me to attend the conference in me some insight into their academic and present my work in a fi ve minute talk, to cultural backgrounds. The many professors San Antonio where the travel award al- San Antonio, Texas. This was the fi rst con- ference I had the pleasure of attending, and present also came to Texas from around the lowed to me to enjoy again this community world. The variety of educational experi- I have felt supported by the ACA. I would I found the experience to be quite rewarding both academically and culturally. ences helped me come up with new and like to encourage the advising committee exciting ideas that I would otherwise have I presented a poster at the conference, and to continue the support of young scien- not come up with on my own. tists, not only through these awards but the poster session allowed me to interact Brock Levin by maintaining the short presentation of with both professors and crystallographers, selected works. I think it will be nice to as well as other graduate students. The feed- see a section in which people applying to back I received from the professors was

18 19 ACA San Antonio - Travel Award Receipients Winter 2002 Winter 2002

I would like to extend my gratitude for What impressed me most during the the travel grant that helped me to attend ACA 2002 Annual Meeting was the di- the 2002 ACA meeting. The conference versity and superior quality of talks. Itʼs provided me a tremendous opportunity very benefi cial to me, a Ph.D. student, to to discuss my research with experienced learn about exciting research going on in crystallographers at my poster session and other branches of science. This meeting to learn more about new developments in offered an excellent opportunity to sit the fi eld at the seminars I attended. I hope back and hear whatʼs happening around to incorporate a number of these new tools this community. Many speakers talked into my work. The meeting also gave me about their most recent progress in the the opportunity to expand my horizons lab, which brought the audience to the beyond my current work to other imaging forefront in that area. I have to admit that methods such as electron microscopy and there wasnʼt much I really understood. different techniques such as time-resolved However, a scientifi c meeting is intended crystallography. Not only did I gain re- to bring together people of same and search-related knowledge I also got my different interests, to let them show and The ACA meeting in San Antonio was fi rst introduction to the fi nancial concerns I discuss their work. I think the purpose of my fi rst experience at a professional gath- will face later in my career at the Funding this meeting was well served. ering of crystallographers and I certainly Opportunities Workshop. As a graduate was not disappointed. Both industry and Other elements in the meeting such as student, this allowed me to begin to un- academia were well represented and happy the fun run to Alamo-dome, Young scientist derstand how funding decisions are made to answer any questions that I had. There mixer are really great to take part in. Thanks and what a successful fi rst-time funding were many great talks by world renowned again to the organizers for their signifi cant application entails. Attending this meet- speakers on all aspects of crystallography. amout of effort and hard work. I am looking ing was an invaluable experience for my The posters also were very informative forward to the ACA 2003 meeting. development as a structural biologist and and gave a good synopsis of many of Xiangyun Qiu I look forward to continuing to extend my my colleagues' research. I was also very professional training at future meetings. excited to share the progress of my own research. The poster sessions afforded me Ursula Ramirez a great opportunity to reach many differ- ent people. It was also very benefi cial for me to discuss problems that have arisen in my own research with more experienced scientists. I am very grateful to the ACA for their generosity in extending a travel grant to me; without it, I would not have been able to attend. Hopefully, many more students will be able to attend future ACA meetings due to these grants. Robbie Reutzel

I had intended to come to San Antonio primarily to present my work and to con- nect with possible post-doc employers. First, my most sincere thanks go to the However, the meeting proved more help- organizers and my adviser who together ful than I had expected in other areas. I made my fi rst ACA meeting possible. This was pleasantly surprised by how many participation has been quite an enjoyable talks and posters caught my interest. By and exiting experience. learning about other areas of research and San Antonio surprised me a lot by its newer technologies, I have been able to unique characteristics, standing out from re-approach some of the challenges and many other cities which seem to grow questions in my own research with fresh more alike. People there were warm and perspective and new ideas. Many con- welcoming, so is the climate. It was so cepts were fascinating , despite being not much fun and relaxing strolling around the straightforwardly applicable to my work. River Walk after trying hard to understand The discussions of new technologies were meeting talks. most interesting. During the session on 20 21 Winter 2002 Travel Award Receipients Winter 2002

biomolecular crystal growth, I decided to The First Jeffrey Awards. forgive my crystals for not being perfect, so long as they keep diffracting. In any case, Four Jeffrey Awards were presented at the Geneva IUCr Congress. These awards are I will carry what I have learned into my made to outstanding graduate students in order to assist them in presenting their work next position and set of problems. In ad- at the Congress. The fi rst Awards were each for $520, suffi cient to cover registration dition to the opportunity to meet and learn and student housing costs. The Award Committee (Helen Berman, Martin Caffrey from distinguished scientists, interacting and Bryan Craven) was unanimous in choosing the Awardees from a total of fi fteen with other young scientists was highly applicants. The Awardees in 2002 were: rewarding. I was especially impressed at Daniel Riley (University of Newcastle, New South Wales) for rapid (0.9s) neutron the level of work being done by some of diffraction data collection and differential thermal analysis which he used to follow a the graduate students. I would like to thank phase transition in titanium silicon carbide. the organizers for a well-run, informative and enjoyable conference, and the people Mr Rudresh (Indian Institute of Science, Bangalore) for his de novo design and subsequent structure determination of a hairpin eicosapeptide containing 3 helices at MAR for the boat ride. 10 with opposite handedness. Michael Godsey Liliana Sampaleanu (Hospital for Sick Children, Toronto) for her structure deter- mination of duck delta1 and delta2 crystallin leading to a better understanding of the enzymatic mechanism of argininosuccinate lyase. Martin de Yonge, (University of Melbourne, Victoria) for his precision measure- ments of the X-ray mass attenuation coeffi cient for molybdenum using synchrotron radiation. These awards were made from a fund established in memory of Prof George A. Jef- frey. Contributions came from many of his colleagues and former students and from his family. The Jeffrey Fund is administered by the Pittsburgh Diffraction Society The next Jeffrey Awards will be in time for the Florence IUCr Congress. Bryan Craven

Statement required by 39 U.S.C. 3685 showing the Ownership, Management and Circulation of ACA Newsletter, published four times per year for October 1, 2002. Publication No. 1958-9945. Annual subscription price is $1.75.

As was the ACA meeting in Los Angeles 1. Location of known offi ce of Publication is c/o 73 High St., Buffalo, NY 14203. 2. Location of the Headquarters or General Business Offi ces of the Publisher is last year, which was been my fi rst one, the c/o 73 High St., Buffalo, NY 14203. meeting in San Antonio was very inspiring 3. Names and addresses of the publisher, editor and managing editor are, Publisher, ACA, c/o 73 High St., Buffalo, NY 14203, and a great experience. As for the meeting Editor, J. Flippen-Anderson, Code 6030, Naval Res. Lab, Washington, DC 20375, Managing Editor, Connie Chidester, 2115 Glenwood Dr., Kalamazoo, MI 49008. in Los Angeles, I received an ACA travel 4. The owner is: The American Crystallographic Association, Inc., grant that helped me to attend. And fi nally, c/o 73 High St., Buffalo, NY 14203. 5. Known bondholders, mortgagees and other security holders owning or holding 1 percent or as last year, I am a bit late writing this more of total amount of bonds, mortgages or other securities are: None. report about the meeting. 6. Extent and nature of circulation. I am glad that I was able to listen to Average No.copies each issue Single issue nearest lots of interesting talks and to see many during proceeding 12 months to fi ling date fantastic posters in San Antonio, as well A. Total No. Copies printed 3250 2500 as seeing the latest developments in the B. Paid and/or Requested Circulation vendors exhibition. In addition I had the 1. Sales through dealers and carriers, street vendors and counter sales 0 0 opportunity to present my own work about 2. Mail subscriptions 2551 2173 C. Total Paid and/or Requested circulation 2551 2173 the identifi cation of metal atoms in protein D. Free Distribution by mail, carrier or other structures. Furthermore, I met many nice means, samples, comp and other free copies 677 43 E. Total Distribution 3228 2218 and inspiring people, some of which I F. Copies not distributed 1. Offi ce Use, left-over, unaccounted, spoiled 22 282 already knew from other occasions, and 2. Returns from News Agents 0 0 had several interesting discussions. G. Total 3250 2500

I should like to thank everyone involved 7. I certify that the statements made by me above are correct and complete. (Signed) Marcia Evans for a great meeting in San Antonio. for American Crystallographic Association, Inc. Peter Meuller

20 21 IUCr XIX - USNCCr - NASA Travel Award Receipients Winter 2002 Winter 2002

2002 IUCr Travel Awards Institute; Katherine M. Hoffman, Oregon Health & Sciences University; Bin Jiang, The United States National Commit- Arizona State University; Ji Hyun Lee, tee for Crystallography (USNCCr; ) University of Illinois at Chicago; Huiying and NASA sponsored travel awards for Li, University of California, Los Angeles; graduate students and postdoctoral fellows Michael Lufaso, Ohio State University; to attend the IUCr Congress in Geneva, and Malgorzata Rowicka, University of Switzerland. Kathryn Ely (Burnham Insti- Texas Southwestern Medical Center at tute) and Howard Einspahr (Bristol-Mey- Dallas. ers Squibb) coordinated the travel awards Kathryn Ely program and funds for the awards were disbursed by the Treasurer of the ACA, Doug Ohlendorf (University of Minne- sota). Applications were received from Thank you very much for awarding U.S. academic institutions representing a me a travel grant to help me attend the broad range of geographic locations, and IUCr Congress in Geneva, 2002. It was were reviewed by a selection committee: a very interesting, rewarding, and last Kathryn Ely (Chair), Howard Einspahr but not least, pleasant experience. There (USNCCr representative), William Stall- were many enlighting lectures and I had ings (ACA representative, Pharmacia), an opportunity to meet and talk to many Ronald Stenkamp (USNCCr representa- great scientists I had known only from tive, University of Washington) and Craig their writings, such as Gerard Bricogne Kundrot (NASA representative, Marshall and Lynn Ten Eyck. It was a very fruitful Space Flight Center). Thanks are due to conference for me. Thank you again. the following individuals for posting of Malgorzata Rowicka the announcement of the travel awards in ACA, USNCCr, IUCr web-sites and newsletters: Jeffrey Deschamps (Naval Research Laboratory), Ronald Stenkamp, I am in my fourth year of graduate school William Duax (Hauptmann-Woodward), in the Department of Chemistry at Ohio Michael Dacombe and Brian McMahon State doing research under the guidance of (IUCr) and Sharon Barnett and Mandy Dr. Patrick Woodward. My research has Moalem (Kenes International Congress focused on structure prediction and syn- Organizers). thesis of solid state perovskite compounds. Fourteen awards were made that pro- Attending the IUCr Congress in Geneva vided funds for meeting registration, travel, allowed me to meet scientists from research accommodation and local expenses for the groups worldwide. Interactions with other young scientists. Thirteen of the awardees scientists at the meeting may result in im- presented posters at the Congress and one proving and adding desired features to my awardee was invited to make an oral pre- software, expanding its utilization to a sentation. These travel awards made it wider range of the scientifi c community. This is a time when many question the possible for crystallographers in training I formed friendships and found potential future of crystallography – in particular in small molecule crystallography, macro- collaborators, and this could add new the fi eld of ʻsmall-moleculeʼ crystallog- molecular crystallography and materials directions to my research. Networking raphy (see for example the special issue science to participate in the International with scientists from many universities and of Zeitschrift für Kristallographie, volume Congress. Congratulations to the follow- government labs will also assist me in my 217 issue 7-8, 2002, where 94 crystallogra- ing awardees: Gregory S. Allen, Oregon long-term goal of fi nding an independent phers give their personal view on the past, Health & Sciences University; Thomas research position after completion of my present and future of crystallography). In W. Allen, University of Iowa; Henrik PhD. The 2002 IUCr congress was very this respect it was a particular pleasure Birkedal, University of California, Santa educational and I would like to thank to participate in the XIX International Barbara; Dominika Borek, University of the USNCCr and NASA for their gener- Union for Crystallography Congress and Texas Southwestern Medical Center at ous support in assisting me to attend the General Assembly in Geneva. My impres- Dallas; Lu Deng, University of Georgia; meeting. sion leaving the conference was one of Jennifer Stine Elam, University of Texas Michael Lufaso Health Science Center at San Antonio; J. comfort and excitement: crystallography Matt Farmer, Oak Ridge National Labora- is doing well and the quality and impact tory; Elsa D. Garcin, The Scripps Research of the science performed by the crystal- 22 23 Winter 2002 IUCr XIX - USNCCr - NASA Travel Award Receipients Winter 2002

lographic community is ever-increasing. deal about crystallography from the talks, The 10 days in Geneva clearly showed that I will leave it to my more knowledgeable small-molecule crystallography, where my colleagues to describe them. own work is mostly concentrated, is rapidly Having made my previous sentences transforming itself to meet the challenges suffi ciently complex, I'll keep my advice of the future. There is a general trend to- simple. Come to your fi rst Congress, wards the study of the structure of real and you will feel welcome. Your eyes materials, i.e. microstructure and disorder, will open, and so will your horizons. And and towards even more intricate in situ should certain organizations assist you in measurements as a function of external getting there and back again, well, take a fi elds, temperature and pressure. The im- moment to express your gratitude. I hope, portance of understanding these structural in some small part, these recollections do properties was high-lighted by the keynote so. And I hope as well that they encourage lecture of J. Jorgensen (Argonne National other novices to join us in Florence, and to Laboratory) who described the infl uence understand what a wide and vibrant com- of nanometer-sized inhomogeneities on munity we crystallographers are. the performance of giant magnetoresis- Tom Allen tance materials and of high temperature I arrived in Geneva alone, the only at- superconductors. These studies are made tendee from the U of Iowa and as a post-doc feasible by the further evolution of syn- with only one year of biochemistry under chrotron and neutron instrumentation, my belt, I had no idea what to expect. I which were both discussed at the confer- felt a bit like E. coli out of agar. ence together with the development of the I didn't feel alone long. The opening X-ray free electron laser. ceremony on the sixth was pleasant, but Another exciting trend is the continuing mingling at the reception and meeting development of supramolecular chemistry folks from the world over; listening to and crystal engineering. The fi eld is rapidly the live Israeli-German musicians while moving towards effective synthesis of sim- munching on cheese and crackers and ple architectures and better understanding making a new friend out of a fellow crys- of the factors involved in polymorphism. tallographer, however far his interests from A beautiful description of the fantastic mine; indulging, yes, in the free wine and level of control over which crystal face Heineken; -- all of this combined to make grows the fastest, and thereby control of me feel welcome, and, if not quite at home, the morphology of the resulting crystal, at least as though visiting a good friend and even which polymorph is obtained whose language is odd but whose company I had a very enjoyable time at the confer- was given in another keynote lecture by is delightful. ence. In addition to hearing many excellent M. Lahav (Weizman Institute). The student mixer on the eighth at a local talks, I met and got to know other students Each of the two poster sessions lasted disco further cemented some friendships and scientists from around the world. Their four days. This allowed viewing and dis- and began others. Though not "technically" company during the week was both educa- cussing most of the pertinent posters – even invited, I joined a small band of young post- tional and quite entertaining. The experi- though choices had to be made due to the docs and professors who (with charity) con- ence was particularly rewarding since my large number (>950) and very high quality ceivably looked enough like students to be laboratory is the only crystallography lab of the poster presentations. let in, despite the poor excuse of having in Portland, and while I am aware of what All in all this was for me a most suc- left our invitations at l'hotel. The bouncers some other West Coast labs are studying, cessful conference: lots of exciting sci- indeed must have been gullible -- for who my understanding of the breadth of the ence and many interesting discussions showed up an hour later to dance on the fi eld was somewhat narrowly focused with colleagues from all over the world. top of the bar but Joel Bernstein, Congres- on protein crystallography. I enjoyed the I was fortunate enough to be allowed to sional Chairperson and rock-and-roller? ability to take a break from protein crystal- present my work in an oral presentation Memories of that night linger, especially lography every once in a while and pop in and it was therefore particularly important when I'm pipetting and still feel the ache on a powder diffraction talk, for example. for me to be able to participate. I am very in the thumb I sprained that night on the It was fascinating to see such diversity of grateful to the USNCCr and NASA for dance fl oor of Liquid Club. applications. I am very grateful for the the fi nancial support that let me take part I could go on and on about the eight assistance provided by the USNCCr and in the Geneva experience. days of keynote speeches and microsession others, which allowed for this rewarding experience. Henrik Birkedal lectures -- goodness knows, a few of the speakers did -- and though I learned a great Kate Hoffmann

22 23 IUCr XIX - USNCCr - NASA Travel Award Receipients Winter 2002 Winter 2002

Attending the 2002 IUCr meeting in Geneva, Switzerland was a wonderful experience. I would like to thank the US National Committee for Crystallography and NASA for providing the travel award, As a 3rd year graduate student in- I would like to thank the USNCCr and which helped make my attendance pos- macromolecular crystallography, I canʼt sible. It was great to be able to listen to possibly overstate the positive impact of NASA for providing funds for me to attend the IUCr Congress in Geneva. This was so many interesting talks and get a taste this meeting to the future of my career. I of the different research areas in crystal- was impressed by scientifi c presentations the fi rst IUCr congress I have attended. It was a great opportunity for me to meet and lography around the world. In particular that were fascinating and informative, and I enjoyed the talks in the sessions of auto- amazed by the broad research disciplines talk to so many top scientists and broaden my view of the frontiers of crystallography. mation of phasing, proteins of the immune the meeting covered. I had to focus on system, and crystal growth of soluble and lectures related to my research fi eld, par- Without this support, I defi nitely could not have attended this wonderful congress. membrane macromolecules. Many poster ticularly hot structures, enzyme evolution presentations were inspiring. I wish that At the congress, I had the opportunity and mechanism, atomic resolution protein the poster sessions had been longer, so that to present my research on electron-diffrac- structures, crystal growth, automation, and I could have had more chances to talk to tion, in which we map the charge density structural genomics. I went with hopes the presenters. Presenting my poster at for inorganic crystals. I also had a chance that I would receive and learn new ideas the meeting was a great opportunity that to discuss with researchers who work in for my thesis project, and I was not dis- allowed me to discuss my work with the the fi eld and so understand better what I appointed. The people who came to my scientists from different areas and gain am doing. It was an exciting experience poster were pleasant, friendly and gener- new ideas for my research. In addition to meet so many new researchers I had ously gave suggestions about my research to the scientifi c aspects of the meeting, heard of but never met before, as well as problems. I was inspired in many ways I also enjoyed the opportunity to meet old friends. New collaborations have also by these lively discussions and came back lots of new colleagues and friends in the started with researchers whom I met at not only with wonderful memories but crystallographic community. It was an the conference. The congress proved both also with ideas and knowledge that I was invaluable experience to attend such an stimulating scientifi cally and a wonderful eager to try on my project. I would like interesting meeting. Besides that Geneva social gathering of old and new friends. to extend my sincere gratitude for your was a very nice place to visit. generous support. Bin Jiang Huiying Li Lu Deng

Joel Bernstein, Connie Chidister and Winnie Wong-Ng having hot chocolate on Mont Blanc during the IUCr excursion to Chaminoix on August 10th (yes - August 10th) where the temperature in the photo on the right was 23 degrees F! 24 25 Winter 2002 USNCCr Delegates Report from IUCr XIX Winter 2002

Report on the XIXth General Assembly of the The major agenda items for the USNCCr in preparation for the th International Union of Crystallography, Geneva, XIX Assembly were the nominations for President, members of the Executive Committee, members of Commissions, venue Switzerland, 6-15 August 2002 selection for the XXIth Congress, and the proposed expulsion of Argentina. These matters were discussed at the USNCCr meet- The General Assembly was held in conjunction with the triennial ing in San Antonio, TX on May 25, 2002 and delegates were IUCr Congress in Geneva, Switzerland. The scientifi c sessions made aware of the consensus opinion of the USNCCr on matters and commercial exhibits were held in the Palexpo Exhibition and that would be coming up for vote in Geneva. The delegates and Conference Center with delegates housed in hotels throughout the alternates also met on two occasions in Geneva (August 7th to city. The XIXth General Assembly and IUCr Congress were to discuss agenda items, and August 13th to review voting proce- have been held in Jerusalem, Israel, but the venue was changed dures and strategies). to Geneva due to tensions in the mid-east. Joel Bernstein (Ben- Gurion University of the Negev, Beer-Sheva) chaired the local The fi rst session of the General Assembly met on the evening th committee and Menahem Kaftory (Technion – Israel Institute of of August 7 and began with an opening welcome by President Technology) chaired the international program committee. The Henk Schenk (The Netherlands), an introduction of the Execu- Congress drew 1,963 participants from many countries, with tive Committee members, followed by a call of the roll, with 84 the largest representations from Europe, UK, Japan and the delegates representing 39 countries being present. The delegate USA. Over 1700 abstracts (312 from the USA) were received, from Argentina, although present, could not vote since subscrip- covering all aspects of crystallography and its applications. As tions from their adhering body have not been paid for the past done for the XVIIIth Congress in Glasgow in 1999, attendees several years were presented with a CD that contained the abstracts and other No new applications for membership to the Union were pertinent crystallographic information. originally announced, but at the last meeting it was announced The US delegates to the Assembly were Marvin Hackert (Chair, that Thailand would be joining as a new Category I member. University of Texas at Austin), Judith Flippen-Anderson (Naval However, the matter of withdrawal of the adhering bodies from Research Laboratory), Jon Clardy (Cornell University), Robert the Ukraine and Argentina were considered. Both countries have Sweet (Brookhaven National Laboratory), and William Stall- unpaid subscription dues (Category I – dues CHF 1000 or ~ $650 ings (Monsanto). The alternates present were Howard Einspahr /yr) from their adhering bodies for several years (Ukraine since (Bristol Myers Squibb), James Kaduk (BP/Amoco), and Charles 1996; Argentina since 1998) and the Executive Committee of Carter (University of North Carolina at Chapel Hill). Other the IUCr, according to the By-Laws, asked the Assembly to ap- alternates were Abe Clearfi eld and Ian Robinson. All delegates prove the withdrawal of the Adhering bodies from the Ukraine were present for the fi rst two sessions of the General Assembly. and Argentina. Hackert from the US delegation spoke in favor of During the last session of the General Assembly, Howard Einspahr delaying such action in light of the Latin American (LA) initia- substituted for Jon Clardy who had to leave the Congress early. tives currently underway in the United States and the prospect All delegates and alternates are either current (Hackert, Clardy, that a voluntary fund to assist LA crystallographers was being Kaduk, Einspahr, Sweet, Carter) or former (Flippen-Anderson, created. Travel assistance to meetings and schools to foster LA Stallings, Robinson, Clearfi eld) members of the US National crystallography and improved interactions with North American Committee for Crystallography (USNCCr). crystallographers was the primary intent of the LA initiative, but it could be anticipated that the LA crystallographic commu- nity would have input as to how these funds might be used and thus assistance to help pay the subscription dues for Argentina might be possible. Delegates from Spain, Brazil, and Italy also spoke in favor of exploring ways to assist both Argentina and the Ukraine, so this matter was tabled until the next Assembly meeting on August 8th. At that meeting, it was decided to table this matter until the XXth General Assembly meeting in Florence in 2005. Thus, there are three years to sort out if this problem can be solved. Also, two countries submitted requests for changes in their Adhering Bodies. Both requests were approved. The Belgium National Committee for Crystallography reported that their adhering body is now The Royal Academies for Science and the Arts of Belgium, and the South African National Com- mittee for Crystallography reported that their adhering body is now the National Research Foundation. There was one request for Change in Category of Adherence of Adhering Bodies, with Representing the USA: (back) Bob Sweet, Jim Kaduk, and the Adhering Body for the Czech and Slovak Republics applying Bill Stallings. (Front) Howard Einspahr, Marv Hackert, and for an increase from Category I (1 unit = CHF 1000) to Category Judy Flippen-Anderson II (3 units – CHF 3000).

24 25 USNCCr Delegates Report from IUCr XIX Winter 2002 Winter 2002

The report of the Executive Committee of the Union was pre- eral Assembly and IUCr Congress to be held in Florence, Italy sented and accepted. Notable among their accomplishments dur- 23-31 August, 2005. There will be seven working days (Au- st ing the past triennium was the sponsorship of numerous meetings, gust 23-30) followed by a date for excursions on August 31 . launching of Acta Cryst. Section E – Structure Reports Online, the Carlo Mealli will chair the Scientifi c Program Committee and updating of the World Directory of Crystallographers, progress Paolo Dapporto will head the Local Organizing Committee. Plans with new editions of the International Tables, and a review of are underway for using seven parallel sessions and will include 98 the IUCr investment policy. The Financial Report was presented microsymposia. The meeting will be held in the Congress Centre by Sine Larson (General Secretary/ Treasurer) and accepted. located in the very heart of the city at walking distance from the The IUCr remains in generally good health and no dues increase main tourist attractions and most of the hotels. The complex is was requested (the last increase was in 1993). The income of made up of: Fortezza da Basso, Palazzo dei Congressi and Palazzo the Union is derived from subscriptions paid by the Adhering degli Affari. More information about the venue and the meeting Bodies, Journal subscriptions, sale of books and International plans can be obtained from their website at www.iucr2005.it/ . Tables, and its return on investments. Since 1996 the IUCr has The next item on the agenda was the preliminary consideration been operating at a defi cit with respect to income but the return for the XXI General Assembly in 2008. The Delegates listened on investments has made up the difference. However, in contrast to and watched a presentation from Osaka, Japan. Japan had been to 1999 when an increase of 21% in fund accounts (disregarding proposed as a potential site for the XIXth and XXth Congresses as exchange-rate fl uctuations) was reported over the triennium, the well. The proposed venue would be the new Osaka International past triennium saw an 18% decrease in total assets (from CHF Convention Center. The 21 million people near Osaka are served 7,234,810 to CHF 5,934,004). However, declining interest rates by the Kansai International Airport and Osaka hotels have over and lower market returns the past few years have contributed to 30,000 rooms at various prices. The Osaka venue was the only the decrease. The IUCr has undertaken a review of its investment proposal presented and was approved by the Assembly. policies and has adjusted its portfolio accordingly. The Union At the end of its second session President Schenk reminded also has made a substantial investment in developing new edi- Delegates of the Election procedures. Nominations put forward tions of the International Tables and in putting Journals Online by the Exec. Committee were released by 7:30 pm Sunday. Nomi- over the past three years, it is anticipated that this investment nations from the fl oor by delegates for open positions on the will contribute to future revenue. All journals since 1948 are Exec. Committee were due by 7:30 am Monday (36 hours prior now available Online. to voting) and nominations by delegates for Commissions were The IUCr also maintains various funds for prizes, the Newslet- due by 7:30 pm Monday (24 hours prior to voting). President ter, Education, etc. The IUCr Newsletter was started in 1993. It Schenk reported that more than 23 nominations for the 4 open is currently distributed to 587 libraries and over 15,000 crystal- positions on the Executive Committee had been received and lographers in 39 countries. The editor of the IUCr Newsletter the Exec. Committee recommended its slate of candidates based has been Bill Duax from the United States and since 1999 he has on geographical and research area considerations. Nominations also served on the IUCr Executive Committee. The Ewald Prize from the fl oor require the signatures of six delegates. was presented to Professor Michael Woolfson at the meeting in At the third session the assembly of delegates voted to approve Geneva. He is the sixth recipient of this prestigious award. The the slate of Commission members and Chairs proposed by the prize consists of a medal, a certifi cate and an award of $30,000. past chairs of commissions (based in part on the recommenda- Professor Woolfson was recognized for his contributions in the tions from National Committees) as reviewed and approved by development of direct methods for the more automatic solution the Executive Committee. The following U.S. Crystallographers of crystal structures (MULTAN). were among those nominated by the IUCr Executive Commit- The reports of the various publishing and non-publishing tee, and elected to membership in IUCr Commissions for the Commissions of the Union were presented and accepted. The 2003-2005 triennium: E. Arnold and M.L. Hackert (Biological Executive Committee approved a proposal to establish a new Macromolecules), P. Montano and J. Spence (Charge, Spin and Commission on Inorganic and Mineral Structures. Reports from Momentum Densities), D. Bliss (Crystal Growth and Charac- representatives of Regional and Scientifi c Associates of the IUCr terization of Materials), R. Grosse-Kunstleve, E. Merritt and (Bill Duax reported on the ACA as the regional associate) and B. Vincent (Crystallographic Computing), (Crystallographic of IUCr representatives on other scientifi c bodies, principally Nomenclature), J. Barnes (Crystallographic Teaching), J.C.H. ICSU and its various committees, were also approved. A rep- Spence (Chair) and A. Eades (Electron Diffraction), R.J. Hem- resentative from each of the Committees and Commissions had ley, J.B. Parise and S. Tolbert (High Pressure), J.D. Jorgensen met with the members of the Executive Committee before the and S.K. Satija (Neutron Diffraction), D. Balzar, C. Hubbard start of the General Assembly prior to presenting their report. and R.L. Synder (Powder Diffraction), A. Allen and P. Thiya- President Schenk reported that most of the Commissions seem to garajan (Small-angle Scattering), Ian Robinson (Chair) and be functioning effectively in pursuit of their chartered objectives, S.M. Gruner (Synchrotron Radiation) and B. Hedman (XAFS). with some comment on a lack of activity by the Commission J. L. Flippen-Anderson (past-chair, Structural Chemistry) will on XAFS. remain in a consultant capacity. At the second meeting of the General Assembly on the 8th of August, Delegates confi rmed the dates for the XXth Gen-

26 27 Winter 2002 USNCCr Delegates Report from IUCr XIX Winter 2002

One of the IUCrʼs main functions is the publication of most from the Executive Committee. He is the 1999 ACA Warren of the leading journals in crystallography: Acta Crystallo- Award winner, past member of the USNCCr, and the new chair graphica, Sections A-D, the Journal of Applied Crystallography of the Commission on Synchrotron Radiation. His nomination and the Journal of Synchrotron Radiation. Jon Helliwell was addressed an area under-represented on the Executive Committee. reappointed as the Editor-in-Chief of Acta Crystallographica. Thus there were two nominees from the USA, which may have Jenny Glusker (USA) was reconfi rmed as the Editor of Acta played against either one of the USA nominees being elected. Crystallographica Section D that concentrates on biological However, the process of election used by the IUCr minimizes macromolecules and Carol Brock (USA) editor of Acta Crys- the impact of such nominations. One must receive a majority tallographica Section B. In addition, there are US Co-editors of votes cast to be elected. G. Heger (Germany) and Y. Ohashi serving on all of the IUCr Journals. The Union also publishes (Japan) were elected in the fi rst round of balloting. If no candidate books and a seven-volume set of International Tables cover- receives a majority of the ballots cast then the candidate receiv- ing the various areas of crystallography. Two of the seven are ing the lowest number of votes is dropped and the balloting is edited by American crystallographers: Volume C, Mathemati- repeated. It took six more rounds of balloting before D. Viterbo cal, Physical and Chemical Tables, edited by Ted Prince and (Italy) defeated Judith Howard and was elected to the remaining Volume F, Macromolecular Crystallography, edited by Michael spot on the Executive Committee. Following the elections, the Rossmann and Eddie Arnold. Finally, the Union publishes President adjourned the third session of General Assembly and a Newsletter that is produced 4 times a year and sent, free of since all business had been conducted it was not necessary to charge, to many libraries and all crystallographers listed in the hold the scheduled fourth session. World Directory of Crystallographers. US crystallographer Travel Awards to Young Scientists: Judith Flippen-Anderson was confi rmed as the new Editor of th the IUCr Newsletter, replacing Bill Duax who was nominated Due to the fi nancial success of the XVII IUCr Congress in Seattle, the USNCCr was able to offer travel grants for atten- for President of the IUCr. Concerned with increasing costs of th th producing and distributing hard copy publications, as well as dance at both the XVIII and XIX Congresses. NASA and the American Crystallographic Association (ACA) also participated with the decrease in subscriptions, the Union is moving strongly th towards electronic publication including CD ROM versions of in this effort. ICDD contributed to this program for the XVIII journals and tables. Progress in this endeavor is good, with all Congress but decided not to participate this time. Graduate journals since 1948 are now available Online. students and PhDʼs within 3 years of graduation, citizens of or working in the USA, were eligible for the travel awards. It was Elections for the offi cers of the Union were held during the also necessary to be presenting a paper (poster or oral) at the third session of the General Assembly. Several positions were meeting. The Research and Travel Grants subcommittee of the unopposed in the elections. William Duax (USA) was confi rmed USNC/Cr, (Co-Chairs Howard Einspahr and Katherine Ely along as President of the Union, L.A. Aslanov (Russia) was confi rmed with Ron Stenkamp) administered the program in concert with as the Union Vice-President and Sine Larson (Denmark) was Craig Kundrot as a representative from NASA. A total of 15 confi rmed for a third term as General Secretary / Treasurer. awards were recommended at a stipend based on expenses up Henk Schenk (Netherlands) automatically assumes the offi ce to $2000. In addition, the IUCr distributed $105,000 to support of Past-President. The election of Bill Duax as President created the attendance by 180 students from around the world. a 3-year vacancy on the Executive Committee. Iris Torriani (Brazil) was nominated by the Executive Committee to fi ll this Prospectus: post; being unopposed, she was elected. The Executive Com- The IUCr is currently in good health, both scientifi cally and mittee had presented a slate of 5 candidates for the 3 six-year fi nancially. The new President,William Duax, is well qualifi ed vacancies for Ordinary Members of the Executive Committee to maintain a progressive leadership role. He brings a wealth (Heger / Germany; Miravitlles / Spain, Ohashi / Japan, Robinson of experience to the Committee having served as President and / USA, and Vijayan / India. In addition, Judith Flippen-Ander- Executive Offi cer of the ACA, Chair of the USNCCr, and Program son (USA), Judith Howard (UK), and D. Viterbo (Italy) were Chair for the XVIIth Congress and General Assembly of the IUCr nominated by petition - bringing the total list of candidates to in Seattle in 1996, in additon to serving three years on the IUCr 8. The USNC/Cr had supported the nomination of Judith Flip- Executive Committee. Plans are well underway for the next pen-Anderson and submitted her name to the Exec. Committee General Assembly in Florence in 2005 (www.iucr2005.it/) for consideration in 2001 and reiterated its support earlier this As with many other scientifi c journals the number of subscrip- year. At the time the USNC/Cr met in San Antonio during late tions to hard copy IUCr publications has been declining due to May, 2002 we did not have access to the list of candidates being increasing costs and decreasing availability of storage space. To put forward by the Executive Committee and voted to support counteract this trend the Union has been moving strongly towards the nomination of Judith Flippen-Anderson from the fl oor if her electronic publication of its journals. All journals since 1948 are name did not make the slate proposed by the Exec. Committee. now available online and new online-only versions of Journals There was broad and enthusiastic support for her nomination, are being introduced. The Commission on Macromolecules dis- and indeed the nomination from the fl oor was signed by del- cussed the future possibility of a need for an Acta Cryst. Section egates from six different countries (USA, Venezuela, Brazil, F for macromolecules that could function similar to Acta Cryst. Canada, Russia, and the UK). Ian Robinsonʼs name originated Section E – Structure Reports Online, but for structural genomics

26 27 USNCCr / IUCr / News / Election Results Winter 2002 Winter 2002 and crystallization reports. POSITIONS AVAILABLE If these efforts are successful it should be possible for the Union It is expected that the employers listed in this publication are to continue to provide fi nancial support for student travel and equal opportunity employers who wish to receive applications satellite meetings occurring in the interim between Congresses from qualifi ed persons regardless of age, national origin, race, without the need for an increase in dues in the near future. religion, sex or physical handicaps. Please inform the Editor Marvin L. Hackert; Chair USNCCr when the positions are fi lled, and of any positions that do not give opportunities to all applicants. Ads will appear in two successive newsletters unless the Editor is notifi ed that the advertisement USNCCr Election Results (2003 – 2005) should be continued longer or discontinued earlier.

Vice-Chair: For the most up-to-date listings check the ACA Home Page under Jim Kaduk (BP Amoco) the Positions Vacant heading: www.hwi.buffalo.edu/ACA/ Members: Phil Bourne (USCD) Ken Downing (LBNL) Faculty -X-ray crystallographer Cheryl Klein (Xavier) Faculty position (open level) in the Department of Biochemistry, Peter Kuhn (SSRL) University of California, Riverside, for an individual with strong John Parise (SUNY credentials in X-ray crystallography as applied to proteins or protein complexes. The specifi c area of research is open and can include fundamental topics such as transcription regulation, signal transduction, membrane-bound proteins, novel approaches in The USNCCr is now soliciting nominations for candidates for structural genomics, and high throughput structure determination membership to the Committee for the triennium 2004 - 2006. of biological macromolecules. Available July 1, 2003. Contact: It is desirous to have as wide a representation as possible from Richard J. Debus, Department of Biochemistry, UC Riverside, the research areas that constitute crystallography and from the Riverside, CA 92521-0129; [email protected] interdisciplinary areas that interact with crystallography. Any- one may send in a nomination. Please include the name and Positions Previously Listed address of your nominee along with a short bio describing their association with crystallography.Members of the nominating committee are listed below. Send your suggestions to anyone Postdoctoral Positions: Structural Biology on the committee University of North Carolina at Chapel Hill: NIH-funded postdoctoral positions are available to examine the structure Joel Brock - [email protected] and action of promiscuous drug receptors (Science 292: 2329), Jim Kaduk [email protected] drug-processing enzymes (Nature Structural Biology 9: 337), Marilyn Olmstead - [email protected] and protein-DNA complexes (Science 279: 1504). Successful Ron Stenkamp - [email protected] candidates will have experience in protein expression and purifi cation; previous experience in protein crystallography is desired but not required. Send a CV and three letters of IUCr Executive Committee (2002 – 2005) reference to: Matthew R. Redinbo,Depts of Chemistry and Biochemistry & Biophysics CB#3290, Chapel Hill, NC 27599- President: 3290, [email protected] W. L. Duax, USA Vice-President: ACA 2003 - July 26- 31 L.A. Aslanov, Russia General Secretary and Treasurer: Covington, Kentucky S. Larsen, Denmark Immediate Past President: Abstracts Due

H. Schenk, The Netherlands March 1, 2003 Members: M.A. Carrondo, Portugal (2005) Advanced Registration C. Heger, Germany (2008) Y. Ohashi, Japan (2008) June 1, 2003 I. Torriani, Brazil (2005) D. Viterbo, Italy (2008) Advance Hotel Reservations Zhang, China (2005) June 24, 2003

28 29 Winter 2002 Database Update - PDB & CCDC Winter 2002

Update from the Proten Data Bank (PDB) The colorful 36- by 24-inch poster is drawn at a scale of three million to one. Viewers can compare the size of a tiny water In the past year, the Protein Data Bank (PDB; www.pdb.org/) molecule to that of a giant rhinovirus or massive microtubule. has worked on projects in a variety of specialized areas in addi- It poster provides a visual tour of the molecular structures that tion to providing ongoing services such as data deposition and handle various tasks in and around the cell, or “molecular machin- annotation, data query, data distribution, and outreach. A few ery,” as Goodsell describes it. The poster starts with a sampling of these projects are highlighted below. of molecules that perform their duties outside the cell -- water, At the end of 2002, more than 19000 structures will be avail- anitbodies, and a rhinovirus -- and progresses through the cell able from the PDB archive. Of the structures deposited in 2002, membrane and the various channels it contains. From there, the approximately 80% percent were determined by X-ray crystal- poster depicts transport and storage systems, enzymatic chemical lography. 91% were proteins, 4% were nucleic acids, and 5% factories, DNA replication, protein production, and the beams were protein-nucleic acid complexes. and girders that provide a cellʼs scaffolding. The PDB has made programs developed for data processing A more detailed description of PDB activities is available in and annotation available (www.rcsb.org/pdb/software-list.html). the PDB Annual Report, which is available by sending email to These programs -- including ADIT (data editing), the PDB Vali- [email protected]. dation Suite (data checking), MAXIT (data processing), and Christine Zardecki PDB_EXTRACT (extract data from structure determination applications) -- can be downloaded in source and binary ver- Update from the Cambridge Crystallographic Data sions for use on your local machines. We encourage PDB users Centre (CCDC) to download these programs for use in structure depositions and to send us any feedback at [email protected]. Frank Allen took up his new position as Executive Director of the CCDC on 1 October 2002, succeeding Dr David Hartley TargetDB (http://targetdb.pdb.org/) is a target registration who had been Executive Director since May 1997. database that was originally developed to provide registration and tracking information for NIH P50 structural genomics cen- The next full release of the CSD System will be distributed ters. TargetDB has now been expanded to include target data on CDs from the CCDC in early December 2002. The released from worldwide structural genomics and proteomics projects. CSD (version 5.24) will contain 272, 066 entries. Regular CSD The scope of TargetDB is to provide timely status and tracking updates will be downloadable via www.ccdc.cam.ac.uk/ begin- information on the progress of the production and solution of ning in January 2003 and at two-monthly intervals thereafter. structures. Target sequences may also be searched by contribut- The December release also includes IsoStar Version 1.5 and new ing site, protein name, project tracking identifi er, date of last versions of ConQuest (V1.5) and Mercury (V1.1.1). modifi cation, and the current status of the target (e.g. cloned, A major new feature of ConQuest 1.5 is the addition of a Hitlist expressed, crystallized, ...). Search results may be viewed as Manager. This allows users to rename and annotate their searches HTML reports, FASTA data fi les, or in XML. and to generate logical combinations of hitlists. Combinations Although many researchers are familiar with the PDB as can be generated from searches, from lists of entry REFCODEs a source of 3-D macromolecular structures and software, the read in to ConQuest and from other combinations. It is hoped repository now offers a resource that scientists, teachers, and that this functionality will greatly enhance the ability of users students can pin up on a wall. . to manipulate and organise their results. Work on improving the storage and display of data in the CSD has continued with attention being given to property data. As a result, ConQuest will more reliably display information such as crystal habit, solvent of recrystallisation and the natural source of compounds. A signifi - cant amount of work has also gone in to upgrading the ConQuest infrastructure. As a consequence performance will be much improved for searches that generate large numbers of hits. A further new feature in ConQuest 1.5 will enable access by licensees to details of machines registered at their site and the number of licences available. The information can be accessed, using either the Help menu of ConQuest or via the CCDCʼs Web site, after entering the relevant Site Number and Confi rmation Code. It will also be possible to purchase additional licenses on-line by credit card for immediate use. The “Molecular Machinery: A Tour of the Protein Data Bank” The CCDC is also working hard on upgrading its Website, with poster features 75 select structures from the PDB drawn at a a re-launch envisaged during the fi rst half of 2003. relative scale by David S. Goodsell. Requests for copies may Frank Allen, Steve Salisbury, Owen Johnson be sent to [email protected] & Ian Bruno

28 29 ACA Corporate Members Winter 2002 Winter 2002

More than two-thirds of the exhibitors at the ACA meeting in San Antonio are also ACA CORPORATE MEMBERS

Bruker/Nonius www.bruker-axs.com

Advanced X-Ray Analytical Services, Inc. www.axasinc.com American Magnetics www.amicanmagnetics.com

Cambridge Crystallographic Data Centre www.ccdc.cam.ac.uk

Area Detector Systems Corp. www.adsc-xray.com ATPS,Inc. www.atpsinc.com Bibliothek Technische Hochschule Hanover Germany

Cartesian Technologies www.cartesiantech.com

Blake Industries, Inc. [email protected] Charles Supper Company, Inc. www. supper.com 30 31 Winter 2002 ACA Corporate Members Winter 2002

Emerald BioStructures www.emeraldbiostructures.com Hewlett Packard (merged with Compaq Computer Corporation) www.hp.com

Cryo Industries of America, Inc. www.cryoindustries.com

Crystal Logic Inc. www.xtallogic.com

Gilson Inc. Cyberlab www.gilson.com

Diversifi ed Scientifi c www.dsitech.com Hampton Research www.hamptonresearch.com International Centre for Diffraction Data www.icdd.com

Douglas Instruments Limited MAR USA, Inc. www.douglas.co.uk www.mar-USA.com

30 31 ACA Corporate Members Winter 2002 Winter 2002

Microsource Protein Data Bank www.bede.com/mirco.html www.rcsb.org/pdb

Molecular Dimensions, Inc. www.moleculardimensions.com Protein Solutions www.protein-solutions.com MXI Systems, Inc. www.mxisystems.com Neuro Probe www.neuroprobe.com

Rigaku/MSC, Inc. www.RigakuMSC.com Oxford Cryosystems www.oxfordcryosystems.com

Oxford Diffraction, Ltd. Rigaku/Osmic, Inc. www.oxford-diffraction.com www.osmic.com

32 33 Winter 2002 ACA Corporate Members / Other Exhibitors in San Antonio Winter 2002

Syrrx, Inc. www.syrrx.com CCP4 UOV/Biblioteca Universitaria Oviedo, Spain

Corning Wyatt Technology Corp. www.wyatt.com X-Ray Research Gmblt www.marresearch.com

More Exhibitors from San Antonio

EDAX

Apogent

Greiner Bio-One

Beevers Miniature Models Nextal

32 33 Exhibitors in San Antonio Winter 2002 Winter 2002

Sercat

Tecan Doug Dorset, winner of the 2002 ACA Patter- son Award. His presentation in San An- tonio "Correlations, Convolutions and the Validity of Electron Crystallography" can be found on pages 14-17

VelocityII Index of Advertisers American Magnetics ...... 4 No story on ACA exhibtors would be complete without a big ATPS, Inc ...... 3 thank you to the man behind the scenes who makes it all run Cryo Industries...... 9,57 like clockwork Crystal Logic...... 59 Bruker / Nonius...... Inside Front, 45 Emerald Biosystems...... 26 Gilson, Inc...... 36 Hampton Research...... Inside Back MAR USA...... 30,31 MMR Technologies...... 56 Oxford Cryosystems ...... 13 Oxford Diffraction Ltd...... 47 Protein Solutions...... 53 Rigaku/MSC, Inc...... Outside Back, 18 Rigaku/Osmic, Inc...... 23 Syrrx...... 51 Wyatt Technology Corp...... 7

Bob Finnegan

34 35 Winter 2002 7th Annual Structural Biology Symposium Winter 2002

7th Annual Structural Biology Calmodulin is a well known multifunc- its target domain. This suggests that the Symposium, May 17-19, 2002, tional protein that plays a central role in role of conformational entropy in dictat- regulating intracellular response to calcium ing intermolecular interactions involving UTMB, Galveston infl ux.Madeline Shea (U. Iowa) presented proteins can be signifi cant. her groupʼs fi nding that Ca2+ dependent The symposium at the University of Dynamics & entropy in autocatalytic & changes in intrinsic fl uorescence can moni- Texas Medical Branch, Galveston opened enzymatic cleavage of nucleic acids tor the ion binding to sites in the N-domain with a presentation from Greg Petsko of the protein. While both domains are ho- Arthur Pardi (U. Colorado, Boulder) (Brandeis) on indentifying the function mologous, the C-domain of the protein has discussed another novel NMR method, to of novel proteins using modern proteomics a 10 fold lower affi nity for Ca2+ than the measure residual dipolar couplings of RNA sleuthing methods. During a sabbatical in N-terminal domain in the intact molecule. molecules aligned in the presence of Pf1 Ira Herzkovitzʼs lab, he identifi ed a gene Although the amino acids that chelate the fi lamentous phage. The phage form a liquid product YDR433 that was overexpressed calcium ions are important, interactions of crystal “phage medium” in the magnetic in yeast cells in the G0 or quiescent phase. distant residues provide an energetic barrier fi eld. About 0.1% of the nucleic acids align In addition to sequence, there are other to rearranging the tertiary structure. NMR after colliding with the aligned phages. The collections of data about yeast gene prod- and fl uorescence indicated that residues in Pardi group used this method to obtain ucts available on the web. Using these, the “fl exible tether” contribute to interac- long range constraints for determining the he rapidly determined many details about tions between the two domains. structure of the iron responsive element this protein that a decade ago would have RNA and a valine tRNA. Further, the 2+ been stuff for several PhD theses. Shared They measured Ca binding constants method revealed details of the catalytic data from microarrays showed the gene to for a series of physiological mutants of RNA mechanisms for a lead dependent be induced by selected stress conditions, calmodulin that interfere with its regula- ribozyme and the hammerhead RNA. For including heat shock and peroxide, but tion of ion channels. Mutations outside the the latter case, they found that the RNA 2+ 2+ not high salt; that it was related to 3 other Ca binding sites only slightly altered Ca goes through a 2 stage folding process af- genes with high sequence similarities but affi nity and structural integrity, but had ter addition of the Mg2+ cofactor required 2+ differing promoters; and that according to major effects on Ca activated dissocia- for autolytic cleavage. Their local helical archived 2-hybrid screen data,YDR433 tion and activation of target proteins. The structures were very similar to the crystal interacts with a group of “ Snooze” gene molecular mechanism behind these effects structure of the hammerhead, which was in- products, also found in higher amounts is now under study. variant in the presence or absence of Mg2+. in G0 phase. Finally, by using structural Josh Wand (U. Pennsylvania) showed However, their NMR studies indicated that modeling tools, the protein was placed into how one can use novel NMR relaxation the nucleic acid bases are more mobile a novel subfamily of cysteine proteases. methods to estimate the contribution of and the angle between the helical stems He accompanied this developing story the residual conformational entropy of was different in solution in the absence 2+ with examples of other proteins as caution calmodulin on binding to the target do- of Mg . This suggests that decreased to those attempting to interpret the function main from the myosin light chain kinase. mobility of the active site residues may of novel proteins using structural genom- Methods to account for energy change on contribute entropically to the cleavage ics. For example, the plethora of enzymes binding of protein partners rely on mea- reaction after metal ion binding. with varying activity but similar folds, such surements that are either site specifi c (e.g., Linda Jen-Jacobson (U. Pittsburgh) as the TIM barrels, indicates that knowing fl uorescence) or global and general, such as discussed ways to estimate the contribu- structure alone is not suffi cient to predict neutron scattering or IR. NMR techniques, tion of release of water from nonpolar function. Inversely, enzymes with similar on the other hand, provide comprehensive surfaces (the hydrophobic effect) to the functions can have quite different folds. site resolved information about dynamics. overall energetics of specifi c cleavage The complex revealed a suprising distribu- Moonlighting proteins of DNA by restriction enzymes ( EcoRI, tion of dynamics, with the amplitude of side BamHI and EcoRV). To measure the stoi- Examples throughout Gregʼs talk illus- chain motion in calmodulin segregating chiometric participation of water in the trated that even proteins of known activity into three distinct classes. Analysis of other association of endonucleases with DNA, can have other functions that may be even proteins indicated that these classes of mo- they measured the dependence of specifi c more relevant in their biological niches. tion may be a general property of proteins. binding on the concentration and nature of The multifunctional, “moonlighting Based on the distribution of side chains in small-molecule cosolutes. Their model, proteins” on his list included cytokines each of the three classes, proteins with pros- based on “preferential interactions” (for (endothelial cell growth factor, a.k.a. thetic groups were unusually rigid, while a a completely excluded cosolute), agreed thymidine phosphorylase, and neuroleu- designed three helix bundle protein is more well with computations based on the sur- kin, phosphoglucose isomerase) and lens dynamic than other proteins studied. Wand face area removed from solvent in crystal α-crystallins, which in addition to their and coworkers have developed models to structures of restriction enzymes bound to structural role in the tissue of the eye, have convert these dynamics into estimates of substrate or non-specifi c DNA. The results enolase activity and sequence similarity to the residual entropy. Thus, calmodulin imply that the hydrophobic effect provides small heat shock proteins. loses ~ 35 kcal in entropy upon binding the major driving force (up to –100 kcal/

34 35 7th Annual Structural Biology Symposium Winter 2002 Winter 2002 mol) for specifi c-site binding. They also by Rho factors that compete effi ciently From structure to drug design found that the protein and DNA surfaces with the elongation factor complex. This Several of the talks addressed protein remain well hydrated in nonspecifi c com- kinetically controlled view of transcription structures that could be used to design plexes, as they measure little water release provides a useful basis for understanding treatments for bacterial and viral infec- and ∆C°P values near zero. how multiple polymerases, such as those tions and cancers. Energetics and activity that repair damaged DNA, can function on a single template molecule. James Sacchettini (Texas A&M, Col- Peter von Hippel (U. Oregon) presented lege Station) presented the work of a large an overview of transcription by the T4 Stephen Sprang (SW Medical center collaboration (including the groups of Bill phage, with emphasis on the physical and Dallas) continued with another system that Jacobs (Einstein), Dave Russell (Cornell), kinetic principles that enable the reaction requires fi ne balancing of structural and John McKinney (Rockefeller), & Ken Dun- to proceed effi ciently and terminate at the kinetic parameters, the activation of the can (GlaxoSK)) to study the structure of proper site. Each factor in the transcription trimeric G-coupled proteins such as Giα, proteins produced by Mycobacterium tu- complex plays a specifi c role in intiating, by GTP before they can bind to their ap- berculosis and rationally design inhibitors elongating, editing, or terminating the tran- propriate cellular partner, such as adenyl thereof. There is an urgent need for new script. Whether the polymerase continues cyclase. The rate of this autocatalytic treatments for tuberculosis, as the existing or terminates the reaction at each template reaction can be enhanced by binding of drugs are all >30 years old and organisms position is determined by the relative height regulators of G-protein signaling (RGS). resistant to them are rampant. The major of a thermodynamic barrier. Translocation These increase the rate of GTP hydrolysis, problem with the current treatments is that is almost isoenergetic, and the polymerase perhaps by changing the conformation of they tend to work well against actively reaction is highly processive. The highest Giα. As this sort of dynamic change would growing organisms but are less toxic to energy barrier the system encounters is be diffi cult to see in the structure of RGS4 mycobacteria that are growing slowly in the initiation steps, when the complex complexed with Giα, his group made within macrophages.

Images from the 7th Annual Structural Biology Symposium in Galveston One possible clue to useful treatments becomes committed to replication. Once alanine mutations in 3 conformationally is to observe what proteins in the pathogen the transcription “bubble” or opening in mobile segments in Giα. They found are differentially expressed when an active the DNA is formed, continued transcrip- that substrate binding and hydrolysis are infection becomes chronic and infectious. tion is favored over termination (which uncoupled, as GTP binding is unaffected In active growth, the bacteria use glucose, may account for why termination sites by mutants in the second helix that elimi- which they metabolize through a normal often have several stop codons in a row). nate hydrolysis. The GTPase activating TCA cycle. In the chronic phase, free glu- Premature termination can be enhanced function of all RGS proteins is confi ned cose levels in the macrophage drop and the by misincorporation, especially when the to a ~120 residue domain; however, the mycoplasma switches to beta-oxidation of required NTP is not present at the sub- mechanism of all RGS molecules, such fatty acids for its energy needs. During strate binding subsite of the polymerase, as that in p115 RhoGEF, is not identical. this slower, alternative metabolic phase, the complex is destabilized and the 3ʼ end By using crystal structure of The RGS4: enzymes are induced for a variant of the of the transcript can be released from the Giα complex as a model, they were able TCA cycle that is not used in humans, active site. Termination can be intrinsic, to design chimeric Gα proteins that act as called the glyoxylate shunt. A single en- caused by the relative instability of the substrates for p115 RhoGEF, thus revealing zyme converts isocitrate to glyoxylate and base pairing at a position, or mediated the source of RGS:Gα specifi city.

36 37 Winter 2002 7th Annual Structural Biology Symposium Winter 2002

succinate, which is converted to malate, which blocks binding to the HER-2 recep- dopsin. Finally, he showed how the method cutting off the lower section of the cycle. tor, is protective in up to 30% of breast could be extended to genomics by selecting While the isocitrate lyase responsible for cancers. However, several other Her-re- 46 proteins with a variety of folds, and the fi rst step of the shunt was diffi cult to ceptors may play a role in human cancers. showing their evolutionary traces matched block, the bacterial malate synthase proved Dan Leahy (HHMI, Johns Hopkins) pre- their active sites. more suitable for inhibitor design. The sented a new structure for the extracellular Posters protein has a small acidic “porthole” on its region of another member of this family, surface, that leads to a tunnel through the HER-3. HER-3 has a 4 domain structure Once again, the judges had a hard middle of the protein. Inhibitors designed held together by 25 disulfi de bonds. EGF time deciding on only 3 prize winners to block this tunnel were active in the nM binds HER1, which is expected to have a in each category among the many good range and have good in vivo activity in the similar structure, at a site formed by do- posters. The 1st prize student winner preliminary tests. mains 1 and 3. Elements of this binding was Richard Mursinna (University of Houston), on introducing mutants, The structure of pathogenic viruses may site are ~60Å apart in the HER3 structure, indicating that a signifi cant conformational designed rationally based on structure, also provide clues to suitable treatments. into leucyl-tRNA synthetase to alter its Flavivirus diseases include Dengue,Yellow change must occur to bind EGF, which th specifi city. This project also yielded a fever, and West Nile, for which no treat- has a longest dimension of ~30 Å. The 4 domain does not play a role in the binding 3rd prize for Amy Williams, from the ment exists. Robert Fox (UTMB) showed same group. The 2nd prize winner was new crystal structures of the pentameric to EGF, but Leahy suggests that it stabilizes the way the structure “snaps” together via Josephine Ferreon (UTMB) for studies on DIII domains of Langat virus envelope the role of conformational fl uctuations on protein, which are believed to interact an unusual interaction with domain 2. The structure gives a basis for designing two binding. Part of the shared 3rd prize went with cellular membrane receptors. The to Ioannis Vakonakis (Texas A&M), for structure provided the basis for design of distinct types of inhibitors of binding, “snap inhibitors”, cyclic peptides which work on KAIA, a circadian clock protein. small protein inhibitors, based on natural The 1st prize post-doc winner was Beatrice miniproteins such as tertiapin, endothelin could interfere with the way the receptor domains interact, or mutants of EGF that Huyghues-Despointes, Texas A&M, for and α-conotoxin, that could inhibit bind- studies on the changes in pK values of ing of fl avivirus to its cellular receptor. could bind but not induce conformational changes in HER-3. histidines in folded and unfolded RNAse A miniprotein that bound tightly to the SA in differing salts. The 2nd prize winner, DIII domain slowed the lethal effects of And back to virtual proteomics Melissa McCornack, Texas A&M, used a fl avivirus in an animal model. In the closing talk of the symposium, NMR to study the GAG binding properties Robert Davey (UTMB, Galveston) pre- Olivier Lichtarge (Baylor College of of the anti-HIV chemokine MIP-1B. The sented another model system for designing Medicine Houston) returned to in silico 3rd prize went to Munia Mukherjee, inhibitors of viral entry into mammalian methods of identifying the function of UTMB, for NMR characterization of cells. He presented the pathway by which newly discovered proteins, by combin- miniprotein ligands. murine leukemia virus (MLV, a positive ing structure with evolutionary clues to Catherine H. Schein strand retrovirus ) enters cells. As MLV locate active sites in proteins. He pointed entry is protein mediated and non-pH out that most active site interfaces cannot dependent, it is a good model system for be predicted from structure alone. His directly designing inhibitors. The enve- methodology provides a cheap, scalable 8th SCSB Symposium lope protein of this virus resembles closely alternative to site directed mutatgenesis for that of human leukemia, HIV and Ebola characterizing which residues in a novel viruses in the C-terminal region. There protein control function. By combining May 24, 2003 are 2 variable regions in the N-terminus, clues from aligned sequences of great evo- however. They used these sequences, lutionary distance and mapping conserved www.scsb.utmb.edu produced in glycosylated form in insect residues on the surface of a structure, one cells, to clarify the interaction of the viral can identify the active site in an unknown and cellular protein. Further analysis of protein by characteristic clusters of resi- an MLV isolated from a mouse infected dues at the surface. His group has already with MLV causing limb paralysis revealed applied this “evolutionary trace method”to only a few mutations in the envelope pro- many model systems, including mapping tein. These mutations do not signifi cantly the DNA binding site of a nuclear receptor, reduce receptor binding but lead to higher the binding sites of a regulator of G-protein neuroinvasiveness. coupled signaling, and the distinguishing Inhibitors that block binding to mem- marks of rhodopsin related proteins. They bers of the erbB/HER family of epidermal identifi ed a pattern of amino acid changes growth factor (EGF) receptors are being that distinguished the G-protein coupled developed for cancer treatment. Herceptin, eucaryotic rhodopsins from bacteriorho-

36 37 MacChess 2002 Workshop Winter 2002 Winter 2002

MacCHESS 2002 Workshop, Rob Thorne (Cornell) opened the and Chait in Anal. Chem. 72, 5655-8). June 18-19, Cornell University morning session with a talk on his recent MALDI mass spectrometry can also eas- work about on the origin of mosaic spread ily distinguish between native protein and “High-Throughput Crystallography and in fl ash-cooled protein crystals. The dif- selenomethionine derivatives. Complementary Methods” was the theme ference in thermal contraction between for this yearʼs meeting of the users of the amorphous ice and protein creates ice macromolecular structure facility of the pockets within the lattice that lead to the Cornell High-Energy Synchrotron Source formation of microscopic domains. Careful (MacCHESS). The workshop brought to- matching of the expansion coeffi cient of gether researchers in a broad range of fi elds the cryoprotectant with that of the protein to discuss new technologies relevant to lattice could signifi cantly reduce mosaic high-throughput crystallography. As in spread. Thorne demonstrated that micro- previous years, the MacCHESS workshop domains caused by fl ash cooling can be was held in conjunction with the general recombined by warming the crystal to just CHESS Userʼs meeting. above the water-glass transition (150K). He also described a device invented in his Martine Cadene from The Rockefeller In his Tuesday address, associate direc- lab that can warm and cool the cryostream University answers questions after her tor Quan Hao, noted several exciting new rapidly for this purpose. More details can talk on the uses of mass spectrometry in improvements to the protein crystallogra- be found in Acta Cryst. D58 459 (2002). crystallography. phy beamlines at MacCHESS. The dual Recent innovations in the reconstruction Quantum 4 detector system on the F1-line The second talk of the morning was of biomolecular structures from small-an- offers unprecedented coverage for high- given by Zbigniew Dauter (NCI & gle solution scattering were discussed by resolution and large-unit-cell work. The Brookhaven National Laboratory) on the J. Gunter Grossmann (CLRC Daresbury station has also been re-tuned for SAD use of Single-wavelength Anomalous Dis- Laboratory) in a joint session between the capability (the Br K-edge). Liquid Nitro- persion (SAD) for phasing protein diffrac- MacCHESS and CHESS workshops. gen plumbing for automated cold-stream tion data. Anomalous scatterers can occur maintenance is now fully operational in the naturally in a protein (sulfur, phosphorous X-ray scattering profi les in the 50 to F-line hutches and a similar improvement or transition metals) or can be introduced 8 Å range yield information about the is being implemented for the A1 station. (selenium or halides). Recent advances in overall shape of a protein. Protein scat- A 64-processor Linux supercomputer for both hardware and software now allow tering signals are obtained by subtracting fast data processing is available to users structures to be solved on a single (peak) blank buffer profi les from those obtained (Art Weaverʼs talk later in this report). wavelength. High multiplicity in measure- with protein solutions at a range of con- Due to these and other improvements, ments, however, is a key factor for success. centrations. Molecular shapes can be the average time for each user visit has Dauter recommends collecting peak data reconstructed using spherical harmonic dropped to 40 hours, (6 hours per data set). fi rst and attempting to solve the structure expansions or bead models, the latter The increasingly popular FedEx crystal- on the single wavelength while the next being capable of resolving some internal lography program is a new, cost-effective MAD wavelength is still being collected detail. Conformational changes that oc- option for users that makes very effi cient (the so-called 1 Å wavelength method). cur as a result of complex formation have use of beamtime. There were about 140 Reprocessing of historical MAD data sets been observed. Low-resolution molecular MacCHESS related publications in the last indicates that, in many cases, SAD is suf- shapes have also been used by Grossmann year including a number of structures mak- fi cient to solve the problem. The method and Hao to help phase diffraction data. ing the covers of important journals. is well suited for use in high-throughput environments. Brian McClain of Harvard University also spoke Tuesday on the crystallographic Martine Cadene (The Rockefeller Uni- structure of the Rotavirus Double-Layered versity) outlined the many uses of mass Particle at 5.5 Angstrom resolution (they spectrometry in protein crystallography. expect to achieve 3.8 Angstrom shortly). When a protein fails to crystallize, it is often Rotavirus is a 62,900 kDa human pathogen possible to do a partial proteolytic digestion and a leading cause of death in the third to determine which subdomains are more world. In addition to conventional dual- structurally compact. Matrix-Assisted image plates (20k spots/plate), the new dual Laser Desorption Ionization (MALDI) is Quantum 4 detector system at F1 station a popular and effective tool for following was used. Rotavirus is one of the few the progress of such digestions. Proteins very large virus structures solved to date of nearly 50,000 Daltons can be routinely and it may provide insights into membrane observed. Cadene presented a special thin Gunter Grossman of Daresbury enveloped viruses - a class which does not layer method for sample spot preparation Laboratory inspects posters between form well-ordered crystals. that enhances sensitivity (see Cadene sessions.

38 39 Winter 2002 MacChess Workshop / Pittsburgh Diffraction Conference Winter 2002

best graphic design went to a single poster Bryan Craven. Neutron diffraction studies created by Peter Bush, Friedrich Kremer, on a variety of compounds were presented Christine M. Papadakis (U. Leipzig), by the many of the speakers, and the topic of Dorthe Posselt (Roskilde U. Denmark) two talks described X-ray crystallographic and Detlef Smilgies (CHESS) and entitled results on biological systems. All of the “An X-ray Refl ectivity and GISAXS Study speakers reminded us of the huge contri- of the Lamellar orientation in Thin Biblock bution that Richard McMullan made to Copolymer fi lmsʼʼ. The best instrumenta- neutron diffraction techniques and many tion award was given for “Pixel Array anecdotal stories about Richard were Detector for Microsecond Imaging” by fondly remembered. The topic of Fridayʼs Alper Ercan and Matt Renzi (Gruner session was “Crystallization Issues” and group, Cornell). was organized and chaired by John Rose. Don Bilderbach and Richard Gillilan In this session, many aspects of both small present an award to Matt Renzi and Alper molecule and macromolecular crystalliza- Ercan (not shown) of the Gruner group tion were presented, including membrane at Cornell for their poster “Pixel Array proteins, high throughput, and factorial Detector for Microsecond Imaging. screening. Saturday morningʼs session, organized and chaired by Tim Umland was Art Weaver (AJW Research) show- devoted to membrane proteins and prions. cased the new MacCHESS supercom- On Saturday afternoon Tim organized a puter he designed in collaboration with Phil Sorenson, Richard Gillilan, Adam session, “Protein Crystallography–Twixt Frank Labonte (CHESS & MacCHESS). Fennefrock (University of Pennsylvania) Form and Function” to honor Martin Sax. The 31 diskless dual-processor Athlon and Erie Fontes discuss new opportunities In this session, talks were presented by nodes are interconnected with a Myrinet for joint software development. some of Martinʼs former students and col- leagues. All of the speakers reminded us 2 Gbit/sec low latency optical switch for This meeting was organized by Rich- of the role that Martin played in educating high-speed distributed parallel computing. ard Gillilan, Quan Hao and director Dan and encouraging all of those that worked The nodes run the RedHat 7.1 SMP Linux Thiel. Suggested topics for future meet- around him. kernel. Parallel tests were performed on ings may be forwarded to the organiz- SnB (Shake-and-Bake phasing), MPI_ ers: [email protected]. MacCHESS is The Sidhu Award was presented to FSEARCH (molecular replacement) and supported through NIH NCRR grant Yongjae Lee of the Physics Department WebXDS. Weaver phased a selenomethio- RR-01646. at Brookhaven National Laboratory. nine epimerase containing 70 Se sites in Richard Gillilan Yongjae Lee presented a very interesting 39 minutes, a task that took 17 hours on talk entitled “Pressure in Nanopores” and 2 processors. This single rack-mounted discussed his work in the pressure-depen- system, nicknamed Sirius, weighs in at ACA Dues are Due dent chemistry in nanopores. more than 450 Kg (1000 lbs). The power Fifteen posters were presented at the consumption is about 8 kW, with a cooling poster session and students were the requirement of more than 27,000 BTU/hr. Please pay your dues co-author of eight. The Chung Soo Yoo Weaver warned future cluster builders to and add a little something Award, given to a graduate student pre- always estimate power consumption and extra for your favorite senting the best poster, was presented to cooling requirements, and to seriously ACA fund. Liliana M. Sampaleanu of The Hospital consider low-power alternatives such as for Sick Children in Toronto, Ontario. The Green Destiny developed by Los Alamos title of Liliʼs poster was “Insight into the National Laboratory. Complete details on Enzymatic Mechanism of Argininosuc- Sirius, including benchmarks, can be found 60th Annual Pittsburgh cinate Lyase”. on the web at staff.chess.cornell.edu/ Diffracton Conference, October In addition to two and a half days of ~weaver/sirius.html. 3-5, 2002 outstanding scientifi c talks, all of us For the first time, CHESS and enjoyed renewing old acquaintances. A th MacCHESS sponsored a joint poster The 60 Annual Pittsburgh Diffraction good time was had by all attendees at the session competition. Three awards were Society Conference was held in the Holiday opening reception that followed the poster given: best science, best instrumentation Inn at the University Center in Pittsburgh, session on Thursday evening. Over 60 and best graphic design. Organizers and PA on October 3-5, 2002. The meeting people attended the banquet on Friday members of the workshop executive com- was well attended with approximately 70 where a fi ne meal and liquid refreshments mittee evaluated the posters during the two attendees. The fi rst session on Thursday were served. meeting days and presented awards on the afternoon, “In Memoriam: Richard Mc- Dave Smith fi nal afternoon. Both the best science and Mullan”, was organized and chaired by

38 39 Denver X-ray Conference Winter 2002 Winter 2002

neers will long live in the programs tion, layered materials, advances in and structure of the conference, as well database technology, texture analy- as in the history and development of sis, optics, polarized optics, Rietveld X-ray analysis. analysis, synchrotron applications, Several awards were presented at the specimen preparation, quantitative analysis, TXRF, microbeam analysis, Colorado Springs, Colorado pro- conference. The 2002 Birks Award, recognizing outstanding contributions stress analysis, industrial applications vided the picturesque setting for the of XRD & XRF, neutron diffraction, st to the fi eld of X-ray spectrometry, was the 51 Annual Denver X-ray Confer- line broadening, thin fi lms, XRF prob- ence (July 29 - August 2, 2002). Ap- presented to Michael Mantler, Vienna University of Technology, Vienna, lem solving, and new developments in proximately 300 attendees gathered XRD & XRF instrumentation. from 17 countries to discuss state-of- Austria. Jay C. Hanan, California In addition to the technical pro- the-art techniques and indications for Institute of Technology, Pasadena, grams, the attendees and exhibitors future developments in XRD, XRF, CA was the recipient of the 2002 enjoyed several receptions sponsored and related disciplines. In addition, Jerome B. Cohen Student Award, by various vendors throughout the over 200 exhibitors, representing 42 established to recognize exceptional week. Bede Scientifi c, Inc., Corpora- companies, displayed their products achievements of student research in tion Scientifi que Claisse, and SPEX and communicated their services at X-ray analysis. Honoring scientists CertiPrep, Inc. sponsored the Sunday the conference. whose distinguished work improves the Powder Diffraction File®, the evening “Welcoming Reception.” Organized by David F. Rendle, 2002 McMurdie Award was presented Monday eveningʼs reception was The Forensic Science Service, Met- to Camden R. Hubbard, Oak Ridge sponsored by Philips Analytical, and ropolitan Laboratory, London, United National Laboratories, Oak Ridge, TN. was held concurrently with the fi rst Kingdom and the late Ron Jenkins, Congratulations to all! XRD poster session. Materials Data, Emeritus, International Centre for Dif- Inc. and Rigaku/MSC sponsored Tues- fraction Data, Newtown Square, PA, day eveningʼs social, held along with this yearʼs plenary session entitled, the second XRD poster session, and “Applications of X-ray Analysis to Bruker AXS, Inc. was the sole sponsor Forensic Materials”, provided some of the Wednesday evening reception, rather interesting and fascinating which also included the XRF poster presentations. The speakers included session. M.H. Liberman, US Customs Labo- ratory, San Francisco, CA; D. Kloos, Industry Consultant, Westminster, CA; W. Kugler, Forensic Science Labora- Yohichi Gohshi (right) presents the tory, Landeskriminalamt Baden- Birks Award to Michael Mantler (left) Wuerttemberg, Stuttgart, Germany; D.C. Ward, Federal Bureau of Inves- tigation, Microanalysis Laboratory, Washington, DC; D.F. Rendle, The Fo- Front: Eileen Jennings, Donna Barry: rensic Science Service, Metropolitan Middle: Bob Snyder, Sheila Snyder, Terry Laboratory, London, United Kingdom; Maguire, Denise Flaherty, Jim Kaduk, and M.C. Bottrell, Federal Bureau of Leah Mooney. Back: Cam Hubbard Investigation, Geologist/Forensic Ex- aminer, Washington, DC. Special thanks are offered to all those who participated in the conference, The plenary also included a tribute most notably, our session organizers, to two members of the Denver X-ray invited speakers, workshop instruc- Conference Organizing Committee tors, exhibitors, and of course, our who had recently passed away – Ron Bob Snyder (left) presents the 2002 Mc- very talented Organizing Committee. Jenkins, Emeritus, International Murdie Award to Cam Hubbard (right) The volunteer efforts of all those indi- Centre for Diffraction Data, New- Overall, the conference included viduals, coupled with their enthusias- town Square, PA, who passed away 16 tutorial workshops and 15 special tic dedication to serving the scientifi c in June 2002, and Deane K. Smith, sessions, in addition to the plenary. community, are the key ingredients for Emeritus, The Pennsylvania State More than 100 posters were present- the continuing success of the Denver University, University Park, PA, who ed in three poster sessions. Topics X-ray Conference. passed away in September 2001. The included fundamentals of XRD and Terry Maguire special contributions of these two pio- XRF, methods of phase identifi ca-

40 41 Winter 2002 American Conference On Neutron Scattering Winter 2002

American Conference On Neutron Scattering - Inaugural Meeting: Shull Prize Announced

Directors of the U.S. neutron scattering centers, the ACNS conference chair and the NSSA president. Left to right, Jim Roberto (ORNL), Herb Mook (ORNL), Paul Lisowski (LANSCE), Rob Briber (University of Maryland), Mike Rowe (NIST), Thom Mason (SNS), Ray Teller (IPNS), Alan Hurd (LANSCE) and Jim Rhyne (Univ. of Missouri).

The Neutron Scattering Society of America (NSSA) organized Mike Rowe, Director of the NIST Center for Neutron Research the fi rst American Conference on Neutron Scattering (ACNS) on commented: “NIST was very happy to help sponsor the fi rst June 23-27, 2002, held in Knoxville, TN. Attended by over 400 ACNS. The meeting was a great success, with many new and scientists and engineers from 13 countries, the multi-disciplin- young attendees, who were rightly excited by the possibilities ary ACNS was sponsored by the national neutron centers with opening up with the upgrades at existing neutron sources, and assistance from the National Science Foundation and the U.S. the SNS construction well under way.” James Roberto, Oak Department of Energy (DOE). The conference, the largest on Ridge Associate Director for Physical Sciences added “We are neutron science ever held in the U.S., included more than 250 extremely pleased with the response of the scientifi c community papers in the fi elds of biology, soft condensed matter, magnetism, to the fi rst ACNS. The large and enthusiastic participation fore- instrumentation, fundamental neutron physics, chemistry, and tells a promising future for the fi eld.” Locations of future ACNS industrial applications, all with the common thread of neutrons for meetings will rotate among the North American neutron centers research. The ACNS also served as a national meeting for present with the next conference in 2004. The complete ACNS website, and potential users of the neutron research centers at Argonne, with the program, the invited and keynote presentations, and all Chalk River, Los Alamos, National Institute for Standards and of the photos, is located at http://www.sns.gov/acns. Technology (NIST), and Oak Ridge, and provided an opportunity In opening remarks, NSSA President James Rhyne announced to gain insight into the capabilities and available instrumenta- the establishment of the Clifford G. Shull Prize in Neutron Science tion at these facilities. Tours of the Spallation Neutron Source of $5,000 to be awarded every two years. Shull shared the 1994 (SNS) Project and the High Flux Isotope Reactor at Oak Ridge Nobel Prize for Neutron Scattering with Canadian researcher National Laboratory were also available. Bertram Brockhouse. Iran Thomas, Deputy Associate Direc- tor of DOE Basic Energy Sciences remarked “I can not think of anything more appropriate for neutron scattering than the establishment of the Clifford G. Shull Prize. He was one of the creators of the fi eld of neutron scattering, and it was fi tting that the announcement was made close to where his work started.” Thom Mason, Director of the Spallation Neutron Source (SNS), currently under construction, added “Professor Shull carried out his Nobel Prize winning research at Oak Ridge National Laboratory, and we look forward to continuing the tradition he established at the upgraded HFIR (High Flux Isotope Reactor) and soon at the SNS.” Robert Shull, son of the Nobel prize winner and the leader of the Magnetic Materials Group at NIST presented a review of Cliff Shullʼs life and accomplishments to Teresa Hill of Clemson University discusses her poster on the ACNS attendees. Nominations will be solicited by the prize solvent diffusion into ionomer thin fi lms with Zhibin Li from committee starting next year with the winner of the fi rst Shull the University of Tennessee. Prize to be announced at the 2004 ACNS. Julie Borchers 40 41 Book Reviews Winter 2002 Winter 2002

"Polymorphism of Organic Compounds” by Joel Bernstein, Index (10 pages), also facilitates reading and quick location of a Clarendon Press, Oxford, May, 2002; the latest Oxford Science subject of interest. Todayʼs instrumentation and powerful com- Publication in the IUCr series of Monographs on Crystallog- puters make it possible to rapidly perform structural analyses raphy. The book has 410 pages plus 14 pages of Contents and at various temperatures and even to do charge density studies of Authorʼs Preface and over 200 line-drawn fi gures and schemes. proteins. Powder diffraction experiments resolve two or more Hardcover, ISBN 019 850605 8. The scientifi c community has phases of increasingly complex substances, while theoretical been presented with a long-awaited book on polymorphism. It predictions of the crystal structures become more effi cient. With comes from a world-renowned expert in this fi eld, Prof. Joel these facilities at hand, appropriate education and awareness of Bernstein (Ben-Gurion University, Beer Sheva). His three-decade the polymorphism is crucial. Todayʼs knowledge of the fi eld of long scientifi c interest in polymorphs has been marked by many polymorphism appears as the top of an iceberg, and Bernstein well known achievements such as descriptions of conformational, decleares that one purpose of his book is to be a platform for future disappearing or concommitant polymorphs and jumping crystals, research. ʻBe wary of the polymorph, that slyly lies in waitʼ in as well as development of graph descriptors for hydrogen-bonded your laboratory, and its scientifi c and economic implications! patterns commonly used for comparisons of molecular aggrega- tion, particularly in polymorphs. Reviewed by Andrzej Katrusiak, Personally, I was already exited by the titles of sections and subsections in the Contents. Then I ʻswallowedʼ all the chapters "Frozen Light: The Crystal Poems" by Harvena Richter. The one by one in a few days. The scope and purpose of the book are Wildfl ower Press, P.O. Box 4757, Albuquerque, New Mexico outlined in the Introduction. Obviously he had to make choices 87196-4757 (2002). This is a collection of short freeform poems from the thousands of substances referred to as polymorphs in about crystals, all of which I found charming and refreshing. literature, to which related subjects should be included and, even The Albuquerque address of the author and one statement in more importantly, which of many defi nitions of polymorphism the Foreword referring to lore about the “healing properties” of to accept. His decision to take the least restrictive approach of crystals made me so apprehensive that I almost did not read the supramolecular isomorphism was a good one. Although written book, but I felt rewarded by persisting because they do not in any by a chemical crystallographer mainly for chemists, crystallog- way offend my scientifi c sensibilities with “new age” rhetoric. raphers, material scientists and pharmacists, the book will also Rather, they convey the authorʼs sincere appreciation for crystals appeal to specialists in related sciences. It is written in an easy in 26 different vignettes. The following is number seven: style that takes us back to the fi rst observations of polymorphism Geode and follows its history up to the present. A roundish rock Over the last decades the subject has constantly become more of light and hollow; a concern to the scientifi c community. Any scientist involved in you crack it open crystallography, materials sciences, solid-state physics, chemistry like a nut or pharmacology, must be aware of the possible polymorphic and fi nd inside modifi cations of any given substance. No type of compound is a sight to startle: exempt, polymorphs occur among small-molecules, medicinal pinnacles and towers drugs, pigments, explosives, fats, charge-transfer complexes, of bristling crystal, inclusion compounds, polymers and proteins. The different amethyst, jasper, properties of polymorphs make the subject ideal for studying chalcedony, quartz- structure-property relationships, and essential, or even obligatory, a hidden city for technological applications in chemistry-related industries. rayed with light, Polymorphs may differ in color, therapeutic activity, thermal or a purse laden electric conductivity. Even fats in chocolate may melt and taste with lustrous coin, differently. Bernsteinʼs book is a rich and comprehensive com- the inner kingdom pilation and illustration of the structural variety of polymorphs the heart searches. and their properties. Harvena Richterʼs poetry has appeared in The New Yorker and There is also a chapter on legal issues related to polymorphs in The Atlantic and she has published a novel, The Human Shore, industry, and litigations over the patent protection of medicinal and several non-fi ction books includingWriting to Survive: The drugs. The book can be recommended for all researchers work- Private Notebooks of Conrad Richter (her father). ing on organic materials, or any materials indeed. It will be of interest to academic lecturers, who will fi nd additional illustra- Reviewed by Connie Chidester tions for their lectures, and to undergraduates studying structural or materials sciences. The huge list of about 1500 references "IUCr Teaching Pamphlet No. 2 An introduction to the scope, to scientifi c articles, conveniently cited with their titles, guides potential and applications of X-ray analysis" by M. Laing. has the reader to original and complementary sources. Page numbers been translated into Spanish by O. C. Alonso, F. S. de Jesús, J. added to references, direct one back to where they are cited. The C. Alonso and A. M. B. Miró.

42 43 Winter 2002 Book Reviews Winter 2002

"IUCr Teaching Pamphlet No. 20 Crystals - A Handbook for ing magnets of a synchrotron, maintaining a stable circulating School Teachers" by Elizabeth Wood has been translated into beam, accelerating particles to a high energy, and how to reach Arabic by Karimat El-Sayed and Boshra Awid. the highest possible intensity despite instabilities. He also surveys existing colliders, their applications, and prospects for creating "A Matter of Degrees: What Temperature Reveals About the new kinds of accelerators. He includes answers to the exercises. Past and Future of Our Species, Planet, and Universe", by From Book News, Inc.®, Portland, OR Gino Segrè. Illustrated. New York: Viking (2002). Of the three fundamental methods of measurement-time, length, and "Quantum Optics in Phase Space", by Wolfgang P. Schleich, temperature-Gino Segrè is convinced that temperature is not John Wiley & Sons, February, 2001. Quantum Optics in Phase only the most subtle but also the most revealing. In this engag- Space provides an introduction to the rapidly moving fi eld of ing, insightful book, Segrè, a distinguished theoretical physicist, quantum optics from the point of view of phase space. Modern makes his lifelong fascination with temperature the organizing in style and didactically skillful, it prepares students for their theme of a wide-ranging journey through science, history, and own research by presenting detailed derivations, many illustra- culture. A graceful writer and a nimble synthesizer, Segrè ex- tions and a large set of workable problems at the end of each plores how temperature (which we have only recently succeeded chapter. Often, the theoretical treatments are accompanied by in measuring) is bound up with the very essence of both life and the corresponding experiments. An exhaustive list of references inert matter. Why is the internal temperature of most mammals provides a guide to the literature. Quantum Optics in Phase Space fi xed at 98.6 degrees, no matter what climate they inhabit? What also serves advanced researchers as a comprehensive reference do the hydrothermal vents on the ocean fl oor reveal about the book. Topics extensively discussed include optical interferom- history of our planet? Why has temperature proved to be so etry, the atom-fi eld interaction, quantum state preparation and much more diffi cult to measure than distance and time? How measurement, entanglement, decoherence, the one-atom maser does the quest to reach absolute zero relate to the problem of and atom optics in quantized light fi elds. This is a remarkably superconductivity in quantum physics? In answering these and concise yet comprehensive and accessible textbook - an inspir- hundreds of other temperature-sensitive questions, Segrè unfolds ing source of information and insight for students, teachers and a narrative that is at once compelling, surprising, and brilliantly researchers alike.Courtesy of Amazon.com. All Rights reserved. associative. From Courtesy of Amazon.com. All Rights reserved. www.amazon.com www.amazon.com "Beethovenʼs Anvil: Music in Mind and Culture", by William "At The Helm: A Laboratory Navigator", by Kathy Barker. Cold L. Benzon. Hardcover: Basic Books; (2001); paperback: October, Spring Harbor Laboratory (2002) This vigorous, well-organized 2002. Why does the brain create music? In Beethovenʼs Anvil, text provides scientists with the basic management skills they need cognitive scientist and jazz musician William Benzon fi nds the to lead projects and plan their time. Barker, who is with a private key to musicʼs function in the very complexity of musical expe- research institution in Seattle, interviewed principal investigators rience. Music demands that our symbol-processing capacities, and others in various labs, peppering the text with their quotes motor skills, and emotional and communicative skills all work as well as material from management sources. Among the topics in close coordination-not only within our own heads but with the treated here are hiring practices, time management, how to keep heads (and bodies) of others. Music is at once deeply personal and research central, organization, communication, and how to be a highly social, highly disciplined and open to emotional nuance leader. From Book News, Inc.®, Portland, OR and interpretation. Itʼs precisely this coordination of different mental functions, Benzon argues, that underlies our deep need "Hepatitis B: The Hunt for a Killer Virus", by Baruch S. to create and participate in music. Courtesy of Amazon.com. All Blumberg. Princeton Univ Press (2002). Baruch Blumberg, Rights reserved. www.amazon.com Nobel-prize winner for his discovery of the hepatitis B virus, has never before woven all the strands of the story into a full "The Statistical Mechanics of Financial Markets", by Johannes tapestry. What makes the story doubly fascinating is the world- Voit. Springer Verlag; (2001). Describes parallels between wide public health importance of hepatitis B, as much of a killer physics and fi nance, including established parallels from the as AIDS. Blumberg is an eloquent writer giving a fascinating last century, and new research results on capital markets using account. General readers and experts alike will fi nd this an en- statistical physics. Discusses the underlying assumptions using joyable book, not least for the vivid touches that feel fi rst-hand. empirical fi nancial data, formulating theories of derivative pricing Jenny Stanton, History Group, London School of Hygiene and and risk control. Courtesy of Amazon.com. All Rights reserved. Tropical Medicine. From the book jacket. www.amazon.com "An Introduction to Particle Accelerators", by E. J. N. Wilson, " Crystals and Life: A Personal Journey" by Celerino Abad Oxford University Press, August, 2001. Wilson, Head of the Zapatero International University Line; ISBN: 0972077405; CERN Accelerator School in Geneva provides graduate students (September 2002) The book comprises 27 essays grouped of engineering or physics with an understanding of the physics within: Basic Elements of Crystallography; Symmtetry and of large and small accelerators, with the goal of getting them on Properties of Protein Crystals; From Data to Electron Density the right track rather than taking them on the whole journey. He Maps; Protein Structure, Model Building and Refi nement; New discusses history, designing the patterns of bending and focus- Technologies; and Future Perspectives. But the resemblance to

42 43 Book Reviews Winter 2002 Winter 2002 a textbook ends there. The essays themselves are masterfully for undergraduate and beginning graduate students and lecturers in written excursions of fancy given intriguing titles such as “These physics, chemistry, materials and earth sciences. For this second Naughty, Naughty X-rays,” “Can Crystals Cry?ʼ, “The Combs edition the existing material has been thoroughly updated. From of the Wind: Unweaving the X-ray Rainbow,” “Only Refi ned Book Description listed by Oxford University Press. Structures Go to Heaven”, “Cathedrals and Synchrotrons for the 21st Century” and “The 1.8Å Structure of Scientifi c Revolutions.” "Crystal Growth Technology", K. Byrappa & T. Ohachi (editors) They are laced with historical anecdotes, references to family : 2003 (available December 2002) ISBN:0-8155-1453-0, William and Spain, allusions to music and poetry, personal encounters Andrew Publishing (Co-published with Springer-Verlag ) This and tributes, and countless similes and metaphors. They are book deals with almost all the modern crystal growth techniques authoritative, but yet they have an easy conversational style. that have been adopted, including appropriate case studies. Since Cele Abad-Zapatero is a romantic and a visionary. His keen there has been no other book published to cover the subject after observations and fabulous cultural repertoire truly do breathe life the Handbook of Crystal Growth, Eds. DTJ Hurle, published dur- into crystals. His colorful book will fascinate anyone interested ing 1993-1995, this book will fi ll the existing gap for its readers. in nature and discovery. More importantly, it is must reading The book begins with “Growth Histories of Mineral Crystals” by for crystallographers. Armed thereby with Celeʼs images and the most senior expert in this fi eld, Professor Ichiro Sunagawa. analogies, we will each merge better prepared to communicate The next chapter reviews recent developments in the theory of the crystallographic story. crystal growth, which is equally important before moving on to actual techniques. After the fi rst two fundamental chapters, the Comments by Wayne Hendrickson book covers other topics like the recent progress in quartz growth, diamond growth, silicon carbide single crystals, PZT crystals, "From Semiconductors to Proteins: Beyond the Average Struc- nonlinear optical crystals, solid state laser crystals, gemstones, ture (Fundamental Materials Research) " by S. J. L. Billinge & high melting oxides like lithium niobates, hydroxyapatite, GaAs M. F. Thorpe (Editors). Plenum Pub Corp; ISBN: 0306472392; by molecular beam epitaxy, superconducting crystals, morphology (March 2002) This workshop brought together researchers from control, and more. For the fi rst time, the crystal growth modeling materials science, physics, chemistry and biochemistry with in- has been discussed in detail with reference to PZT and SiC crystals. terests in determining the structure of substances beyond their From Book Description listed at www.williamandrew.com average crystal structure. Materials where this is important range from semiconductor alloys to proteins in solution. The workshop featured pedagogical talks on the analysis of diffuse scattering from single crystals and powders, XAFS, NMR, small angle scattering and other techniques which reveal additional information about materials beyond that obtained by Bragg analysis. Theory plays a special role in such studies because of the diffi culty of extracting and interpreting information from these techniques. Courtesy of Amazon.com. All Rights reserved. www.amazon.com "Underneath the Bragg Peaks: Structural Analysis of Complex Materials" by T. Egami, S. J. L. Billinge. Elsevier Science Ltd; ISBN: 0080426980; (December 2002) - watch this space for a review in the Spring Newsletter. "No Time to Be Brief: A Scientifi c Biography of Wolfgang Pauli", by Charles P.Enz. Oxford Univ Press; (September, 2002). Retraces the life ofthe physicist Wolfgang Pauli, analyzes his scientifi c work, and describes the evolution of his thinking. Pauli spent 30 years as a professor at the Federal Institute of Technology ETH in Zurich, which occupies a central place in this biography. It would be incomplete, however, without a rendering of Pauliʼs sarcastic wit and, most importantly, of the world of his dreams. It is through the latter that quite a different aspect of Pauliʼs life comes in, namely his association with the psychology of C.G. Jung and his school.Courtesy of Amazon.com. All Rights reserved. www.amazon.com "The Basics of Crystallography and Diffraction", 2nd Edition, by ChristopherHammond. Oxford Univ Press, (2001- hardcopy and paperback). A hclassic textbook providing a clear and compre- hensive introduction to the topic of crystallography and diffraction

44 45 Winter 2002 Contributors to ACA Award Funds Winter 2002

BUERGER A W Cordes FANKUCHEN Erich F Paulus Helmut W Schmalle G. Diaz De Delgado James W Pfl ugrath Clara B Shoemaker Rudolf Allmann William L Duax Helen M Berman Edward Prince Stephen R Sprang John D Barnes Drake S Eggleston Blake Industries Inc W Robert Scheidt William C Stallings Blake Industries Inc John H Enemark Bruce W Brown Helmut W Schmalle Cynthia Stauffacher Joan R Clark Ulrich Englich Donald L D Caspar Arthur J Schultz Hugo Steinfi nk Abraham Clearfi eld Paula M D Fitzgerald Connie Chidester George M Sheldrick Edwin D Stevens Philip Coppens J. L. Flippen-Anderson Abraham Clearfi eld Clara B Shoemaker Robert M Sweet Daniel A Deadwyler Frank R Fronczek Philip Coppens William C Stallings Thomas C Terwilliger William L Duax Judith C Gallucci William L Duax Cynthia Stauffacher Maria Thayer Karl F Fischer Steven J Geib Thomas J Emge Robert F Stewart Brian H Toby Judith C Gallucci Richard D Gilardi Robert E Feldman Marianna Katona Diana R Tomchick Gary L Gilliland Gary L Gilliland Gary L Gilliland Strumpel Mark Whitener Theodor Hahn James A Golen Alcuin F Gremillion Robert M Sweet A P Wilkinson John Helliwell Douglas M Ho Herbert A Hauptman Thomas C Terwilliger D L Worcester Douglas M Ho Mark D Hollingsworth Douglas M Ho Maria Thayer Joseph Xiaomin Ho Carol P Huber Joseph Xiaomin Ho Norman M Walter SUPPER Heinz Jagodzinski Donald Huddler L H Jensen Thomas Webb Abraham Clearfi eld L H Jensen Albert Hybl J Lawrence Katz Winnie Wong-Ng A W Cordes Carroll K Johnson Menahem Kaftory Saul Krasner Elizabeth A Wood William L Duax Judith A Kelly Daniel R Knighton Allen C Larson Hartmut Wunderlich J. L. Flippen-Anderson James R Knox J. A Krause-Bauer Gabrielle G Long Gary L Gilliland Rudolph K Kullnig Mariusz Krawiec Alan D Mighell PAULING James A Golen Thomas Laube Roger A Lalancette Frank Milillo Douglas M Ho Arthur L Loeb Samuel Larsen Masashi Miyano Cele Abad-Zapatero Daniel R Knighton Alan D Mighell Emil B Lobkovsky James W Pfl ugrath Paul W Baures James R Knox Tomoya Ogawa James H Loehlin James F Pletcher Helen M Berman Timothy J Rydel Erich F Paulus John Luk Timothy J Rydel Laurie Betts Giovanna Scapin James W Pfl ugrath Karen Magnus Clara B Shoemaker Christopher L Cahill Cynthia Stauffacher Arthur J Schultz Cory Momany William C Stallings Charles W Carter Robert M Sweet Clara B Shoemaker Richard Norwood Cynthia Stauffacher Connie Chidester Thomas C Terwilliger Larry C Sieker Tomoya Ogawa Hugo Steinfi nk Abraham Clearfi eld Maria Thayer William C Stallings William H Ojala James M. Stewart A W Cordes Cynthia Stauffacher Sean Parkin Robert M Sweet David E Cox TRUEBLOOD Robert M Sweet Virginia B Pett Thomas C Terwilliger David R Davies Robert Degeilh Doletha M Szebenyi James W Pfl ugrath Dale E Tronrud Lawrence S Bartell William L Duax Thomas C Terwilliger A Alan Pinkerton Elizabeth A Wood Helen M Berman Paula M D Fitzgerald Maria Thayer Sean Taylor Prigge Doyle Britton J. L. Flippen-Anderson Thomas Webb Stephen B Robie PATTERSON Carolyn P Brock Frank R Fronczek Elizabeth A Wood Frank J Rotella I David Brown Helen M Berman Judith C Gallucci Bernhardt J Wuensch Phil Rudolf John H Bryden Connie Chidester Richard D Gilardi Hartmut Wunderlich Timothy J Rydel Connie Chidester Joan R Clark Gary L Gilliland Shu-Cheng Yu Carl H Schwalbe Abraham Clearfi eld Abraham Clearfi eld Elihu Goldish George M Sheldrick Charles L Coulter Philip Coppens Douglas M Ho ETTER E Skrzypczak-Jankun Bryan M Craven A W Cordes Hakon Hope Carla Slebodnick D. W J Cruickshank Robert Bau Bryan M Craven Thomas D Hurley Edward Snell William L Duax Paul W Baures William L Duax Albert Hybl Leonard J Soltzberg David J Duchamp J Michael Bennett Howard M Einspahr Steven Jordan William C Stallings Drake S Eggleston Helen M Berman Paula M D Fitzgerald Hellmut J Juretschke Cynthia Stauffacher John H Enemark Joel Bernstein Gary L Gilliland Daniel R Knighton Edwin D Stevens J. L. Flippen-Anderson Blake Industries Inc Jenny Glusker James R Knox Robert M Sweet Peter Gantzel Jeffrey T Bolin Sydney R Hall J. A Krause-Bauer Thomas C Terwilliger Richard D Gilardi Doyle Britton Herbert A Hauptman Catherine L Lawson Maria Thayer Gary L Gilliland Carolyn P Brock Philip W Hemily Richard McMullan Brian H Toby Jenny Glusker Roger M Burnett Douglas M Ho Ethan A Merritt Diana R Tomchick Elihu Goldish William R Busing Joseph Xiaomin Ho Masashi Miyano Thomas Webb Elizabeth J Goldsmith Charles W Carter Helga Hoier Cory Momany Mark Whitener James A Golen Connie Chidester L H Jensen Tomoya Ogawa Roxy B Wilson Sydney R Hall Jon Clardy G T Kokotailo Sean Parkin Scott R Wilson Douglas M Ho Abraham Clearfi eld P Galen Lenhert James W Pfl ugrath Alexandre FT Yokochi Joseph Xiaomin Ho Vivian Cody Hideaki Moriayama Frank J Rotella Victor G Young Carol P Huber Philip Coppens C E Nordman Timothy J Rydel 44 45 Contributors to ACA Award Funds Winter 2002 Winter 2002

Menahem Kaftory William L Duax J Michael Bennett Carolyn B Knobler Takeshi Egami Helen M Berman Contributors to this issue J. A Krause-Bauer Gary L Gilliland Robinson D Burbank Henri A Levy Douglas M Ho Charles W Carter Frank Allen ,Tom Allen, Siranush Bezirgan- Emily Maverick Joseph Xiaomin Ho Connie Chidester yan, Henrik Birkedal, Julie BorchersEmil Bozin, Ethan A Merritt Joseph A Hriljac Joan R Clark Ian Bruno, Gerry Bunick, Charlie Carter, Connie James W Pfl ugrath Heinz Jagodzinski Abraham Clearfi eld Chidester, Philip Coppens, Bryan Craven, Lu Bennett C Larson David Sayre Ann S Cooper Deng, Jeffrey Deschamps, Antonio Doriguetto, Frode Mo William L Duax Arthur J Schultz Doug Dorset, Bill Duax, Dave Duda, Eric Elisa- Leonard Muldawer Gary L Gilliland George M Sheldrick beth, Kathryn Ely, Marcia Evans, Phil Fanwick, Clara B Shoemaker Richard J Nelmes James A Golen Triston Fiedler, Josa Gavira-Gallardo, Richard William C Stallings James W Pfl ugrath Jane F Griffi n Cynthia Stauffacher David Long Price Herbert A Hauptman Gillilan, Michael Godsey, Marvin Hackert, Kate Robert M Sweet Clara B Shoemaker Douglas M Ho Hafmann, Andy Howard, Bin Jiang, Owen John- David H Templeton Lester A Siegel Carol P Huber son, Andrzej Katrusiak, Andrey Kovalesky, Jea- Thomas C Terwilliger Cynthia Stauffacher Steven Jordan nette Krause-Bauer, Charles Lake, Brock Levin, Maria Thayer Boguslaw Stec Daniel R Knighton Huiying Li, Michael Lufaso, Terry Maguire, Dick Dale E Tronrud Robert M Sweet Saul Krasner Marsh, Peter Meuller, Marilyn Olmstead, Ivar Thomas Webb Thomas C Terwilliger Ethan A Merritt Olovsson, Kay Onan, Xiangyun Qiu, Ursula Maria Thayer Winnie Wong-Ng Walter L Roth Ramirez, Robbie Reutzel, Bernardo Rodrigues, Thomas Webb Timothy J Rydel David Rose, Frank Rotella, Malgorzata Rowicka, WARREN Michael K Wilkinson Clara B Shoemaker Elizabeth A Wood Carla Slebodnick Jack Sack, Steve Salisbury, Bernie Santarsiero, Michael J Bedzyk R A Young William C Stallings Sauli “Santos Jr.”, Catherine Schein, Dave Blake Industries Inc WOOD Smith, Sun Tao, Iris Torriani, Winnie Wong- Abraham Clearfi eld Ng, Christine Zardecki Henderson Cole Cele Abad-Zapatero David E Cox S C Abrahams

46 47 Winter 2002 Future Meetings Winter 2002

MARCH 2003 10-13 AsCAʼ03/Crystal-23, Cable Beach 4-30 Gordon Research Conference on 17-21 ICDD Spring Meeting, ICDD Club resort, Broome, Western Aus- Bioinformatics: From inference to Headquarters, Newtown Square, tralia. predictive models, Queens College, PA. 14-15 Workshop on Biological Struc- Oxford, UK ture, Cable Beach Club resort, APRIL 2003 Broome, Western Australia. SEPTEMBER 2003 9-11 International Workshop on Hard 14-1 Sagamore Meeting run by the 2-6 ECNS 2003 European Conference Synchrotron X-rays for Texture IUCr Commission on Charge, Spin on Neutron Scattering, Montpellier, and Strain Analysis:Hamburg, and Momentum Densities, Cable France. Contact: R. Vacher, CNRS- Germany. www-hasylab.desy.de/ Beach Club resort, Broome,Western SPM, Montpellier, [email protected] conferences/workshop Australia. montp2.fr; fax: 33 4 67 14 34 98.

24-30 21stst European Crystallographic MAY 2003 Meeting, Durban, South Africa JUNE 2004 19-23 3rd National Chemical 10-21 Polymorphism: Solvates and Conference: Phase Relationships. Erice, Italy. C h e m o g o - lovka, Russia. www.icp.ac.ru/ Workshop on Advanced Methods in X-ray Diffraction conference/ncc3 Analysis - May 12-17, 2003

A new release of the XD program for X-ray Charge Density Analysis is planned for the spring of 2003. It will include the TOPXD code as an integral component and JUNE 2003 eliminate a number of bugs in the old version that have been identifi ed. It will use the 2-6 Workshop on Synchrotron Radia- new relativistic wave functions for atoms and ions, and thus be suitable for analysis of tion in Biological Research Baton compounds containing relatively heavy elements. Rouge, LA. [email protected]. A workshop on the XD methodology and its background is being organized with the 4-15 High Pressure Crystallography, purpose to i) initiate those new in the fi eld of accurate X-ray diffraction in the main 34th Crystallographic Course methodologies of X-ray Charge Density Analysis, ranging from multipolar modeling Erice, Italy. www.crystalerice.org. to the application of the Quantum Theory of Atoms in Molecules and ii) train more Contact Prof. Andrzej Katrusiak: experienced users in the use of the new release of the XD programming package. [email protected] 22-27 Gordon Research Conference on A limited number of lectures on the theoretical and experimental aspects of charge Thin Film and Crystal Growth density determination by X-ray diffraction will be provided and a series of hands-on Mechanisms, South Hadley, MA tutorial sessions for the program XD will be scheduled. To allow maximal instructor- student interaction a maximum of 40 participants is envisioned. JULY 2003 The workshop is planned for the May 12-17, 2003 period at the Chemistry De- 14-19 Gordon Research Conference in partment, State University of New York, Buffalo, USA. Specifi c facilities at the Structural Biology Universityʼs supercomputer center (ccr.buffalo.edu) will be reserved for exclusive use 20-24 The International Congress of of the participants. Biochemistry and Molecular Bi- ology, Toronto, Ontario, Canada, The workshop will be co-sponsored by Bruker-AXS, and by the Center for Com- www.iubmb.2003.org. putational Research at the University, and wil be supported by the Offi ce of the Vice 20-24 15thAmerican Conference on Crys- President for Research at the University at Buffalo. Support from the International tal Growth and Epitaxy, Keystone, Union of Crystallography has been applied for. CO, www.crystalgrowth.org. Registration will be $50 for students and $100 for other participants. It is expected 24-26 2003 Current Trends in Mi- that a limited number of fellowships for travel expenses will be available. Lodging crocalorimetry, Boston, MA, costs will be approximately $36- per night for a room with two beds (no extra charge www.microcalorietry.com/ for double occupancy), to be paid before April 5. In order to properly plan the work- seminars shop prospective participants are requested to express their interest by sending an 21-26 Aperiodic-2003, Belo Horizonte, e-mail to Irina Novozhilova at [email protected]. In case the workshop is Brazil. oversubscribed, priority will be given to early applicants, so please let us know about 26-31 American Crystallographic Asso- your interest as soon as possible. ciation Annual Meeting, ACA 2003, Covington, KY.www.che.uc.edu/ Organizers: Dr. Piero Macchi, Dip. di Chimica Strutturale e Stereochimica Inorganica, aca/ Università di Milano, via Venezian 21, I-20133 Milano, Italy, Prof. Tibor Koritsanszky, Chemistry Department, Middle Tennessee State University BOX 0395, 1301 East Main AUGUST 2003 Str., Murfreesboro TN 37132-0001, USA, Dr. Anatoly Volkov, Chemistry Department, 4-8 Denver X-ray Conference, Marriott SUNY Buffalo, Buffalo, NY 14260-3000., Prof. Philip Coppens, Chemistry Depart- Tech Center Hotel, Denver, CO. ment, SUNY Buffalo, Buffalo, NY 14260-3000, USA

46 47