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Table of Contents

2 President’s Column From the Editor's Desk What's on the Cover 4 News from Canada Page 43 5 News From Latin America 6-7 News and Awards Index of Advertisers 8 2014 ACA Wood Award to Dan Rabinovich 9 ACA History Portal 10 GSAS-II Workshop - ACA -Hawaii 12-14 Living History - Abe Clearfield 16-17 Book Reviews Niels Bohr Library and Archives 18 CCDC Expands to the US Election Results 20 NetfleXions 21-22 Notes of a Protein Crystallographer 23-25 ACA Elections Results for 2014 26-27 Puzzle Corner 28-42 2013 ACA Travel Grant Recipients 43 What's on the Cover Contributors to this Issue Call for Nominations FYI: AIP Bulletin of Science Policy News 44 ACA Corporate Members 46-47 Contributors to ACA Award Funds 48-50 ACA 2014 - Albquerque - Preview 51 Announcing: ACA 2014 Small Molecule Course 52 Calendar of Future Meetings

Contributions to ACA RefleXions may be sent to either of the Editors: Please address questions pertaining to advertisements, membership inquiries, or use of the ACA mailing list to: Thomas Koetzle [email protected] Judith L. Flippen-Anderson [email protected] Marcia J. Colquhoun, Director of Administrative Services American Crystallographic Association Photographer: Peter Müller P.O. Box 96, Ellicott Station Historian: Virginia Pett Buffalo, NY 14205 Puzzle Corner: Frank Fronczek tel: 716-898-8692; fax: 716-898-8695 Book Reviews: Joe Ferrara [email protected] News & Awards: Chiara Pastore Cover: Connie Rajnak Copy Editoring: Jane Griffin NetfleXions: Amy Sarjeant Art in Science: Edgar Meyer Deadlines for contributions are: February 1 (Spring), May 1 (Summer), August 1 (Fall) and November 1 (Winter)

ACA RefleXions (ISSN 1058-9945) Number 4 2013. Published four times per year in the spring, summer, fall and winter for the membership of the American Crystallographic Association, P.O. Box 96, Ellicott Station, Buffalo, NY 14205-0096. Membership in the ACA includes a non-deductible charge of $1.75 from membership dues to be applied to a subscription to the ACA RefleXions. Periodicals postage paid at Buffalo, New York. POST- MASTER: Send address changes to ACA, P.O.Box 96, Ellicott Station, Buffalo, NY, 14205-0096. President's Column - From the Editor's Desk ACA Winter 2013 Structure Matters

President's Column From the Editor's Desk This is my last President’s column, Once again the winter issue of RefleXions carries the notes and as I reflect back on the last year written by the recipients of our travel grants. It’s obvious from I think that we have accomplished a their remarks that most of them would not have been able to come good bit. Highlights include forming to meeting without the grant. This underscores the value of the the partnership for the new ACA/ program. What impressed me this year was the recurring theme: AIP journal, Structural Dynamics, how much they enjoyed being able to learn about research, outside and beginning a strategic planning their own current interests, from the wide world encompassed process for the ACA. By the time by ACA members. There was also widespread appreciation of you read this column, the journal the workshops and the networking opportunities provided to our website will have been open for a young scientists. We can all feel good about supporting the student few months and the first published travel program and should encourage program chairs to select articles will have been posted. more abstracts from young researchers for oral presentations. As you scan the Table of Contents for this issue you will notice I am also excited that in this issue of RefleXions we are a change in the staffing of RefleXions. Starting with the spring announcing both the first issue of Structural Dynamics (sd. issue in 2014 Tom Koetzle will be taking over from Connie aip.org) and the debut of the ACA History Portal (www. Rajnak as co-editor and Connie will become the cover editor. amercrystalassn.org). The Portal would not have been possible Connie was sole editor of the then ACA Newsletter from the without the dedicated volunteerism of both Virginia Pett and her second half of 1990, following Jenny Glusker, through the end husband Dick Bromund. The ACA is very fortunate to have such of 1992. She talked Judy Flippen-Anderson into joining her in volunteers, but the site itself is being designed and maintained 1993 and the two of them co-opted Ron Stenkamp to replace by a professional and that costs money. If you think this is a Connie when she needed a break. Ron shared the co-editor project worth doing and preserving for the long term you can respsonsibilties with Judy until Connie returned in the spring of help support it with a donation to the History Fund. You can 2002 after completing her term on Council. The ACA has been, do it at the same time you renew your membership or whenever and continues to be extremely fortunate to have a cadre of long- the mood strikes using the ‘DONATE NOW’ button that can be standing loyal volunteers and Connie stands out as one of the found under the Awards tab on the ACA home page. best. I know I speak for the entire membership in extending my And, speaking of appreication for all she has done to help RefleXions evolve into ACA history, as I the magazine it is today. wandered through As part of the strategic planning process, the committee the exhibit hall in has identified the reevaluation of the Mission Statement and Hawaii this summer development of an ACA tagline as a priority. The following something did not statement was taken directly from the original ACA Articles of seem just right, and Incorporation written in 1947. The mission of the American then it struck me; Crystallographic Association is to promote the study of the the Blake Industries arrangement of the atoms in matter, its causes, its nature and ‘vintage’ booth was its consequences, and of the tools and methods used in such nowhere in sight nor studies.The Strategic Planning Committee (SPC) believes that was Dave Rognlie. this statement is just as relevant today as it was then. It reaffirms Instead, in the slot the original roots of the organization yet allows for the breadth reserved for Dave that has evolved in technique and application. We also propose there was a display the following tagline. ACA - Structure Matters We propose to Dave Rognlie (1934-2013) and representative place this tagline at the top of the ACA webpage, on marketing from Huber. In materials, in RefleXions, and on ACA letterhead. We envision response to my query he told me that all he knew was that Dave this tagline becoming broadly recognizable and representative of was in the hospital. Then, a couple of weeks later we heard that our passion and commitment to our mission. I encourage you to Dave had passed away on July 29th. Dave and Blake were part give me some constructive feedback. Let me know if you like the of the ACA corporate family as far back as I can remember. He mission statement and/or the tagline. This is your professional was one of the good guys that are representative of our entire organization and we want your input. If you have other ideas corporate family, and he will be truly missed by many of us. I or suggestions, please let me know. The SPC (and the ACA always took every opportunity to ‘rag’ Dave at the meeting about Council) represent you. We need you to give us feedback. Thank his 20th century booth, to which he would respond with his usual you for allowing me the opportunity to serve as the President of shrug and a smile. Oddly, I now find myself hoping that whoever the ACA. I have enjoyed getting to know so many of you. I will takes over Blake Industries will show up in Albquerque with that continue to serve on the SPC. See you in Albuquerque. same booth. So long Dave - it was great to know you. Cheryl Stevens Judith Flippen-Anderson

2 ACA Structure Matters Structural Dynamics First Issue JANUARY sd.aip.org 2014

Structural Dynamics is a new open access and online-only journal which is now accepting submissions. Co-published by ACA and AIP Publishing, it will highlight research articles on structural determination and dynamics of systems, enabled by the emerging new instruments (e.g. XFELs, electron sources, etc.) and new experimental and theoretical methodologies. http:/sd-peerx-press.org Topics include:

Structural dynamics of molecular D ynamical studies of systems both in and systems, biological systems, solid out of equilibrium, with a time resolution materials, liquids and solutions, and from femtoseconds to milliseconds surfaces and interfaces Spatial resolutions from 1 Å to 1 μm Static structural determination, static imaging techniques and studies using E lectronic structure studies connected to highly coherent sources molecular/lattice/protein structure FIRST 50 ACCEPTED ARTICLES ARE FREE! Journal Sections Editor Majed Chergui • SD Communications: letter-format papers Lausanne, Switzerland • Topical Reviews: papers on specific topics [email protected] in structural dynamics. • Articles: Associate Editors o Theory and Modelling (aspects of Thomas Elsaesser theory and data analysis, algorithms, etc.) Berlin, Germany [email protected] Gwyn P. Williams o Experimental Methodologies ( tech- Newport News, VA nical and methodological developments) Franz Pfeiffer [email protected] o Materials Garching, Germany o Biological Systems [email protected] Linda Young o Liquids and Solutions Argonne, IL o Surfaces and Interfaces George N. Phillips, Jr. [email protected] • Letters to the Editor: Houston, TX o Errata [email protected] o Comments on papers o Reply to « Comments on… » ACA Structure Matters

3 ACA Winter 2013 News from Canada Structure Matters

News from Canada The 22nd annual BHT (Southern Ontario/Western New In many ways, the 2013 ACA Meeting York) Regional Crystallography Symposium, McMaster was one of the most successful ever from University, November 8, 2013 a Canadian perspective. There were over This year’s symposium featured special guest André Hoelz from 50 attendees from Canada, forming a CalTech, who was invited to talk about how to approach structures visible presence in most of the sessions. of huge macromolecular complexes. André’s description of the In view of the large contingent from Asia assembly of the structure of the nuclear core complex highlighted at the meeting, this was disproportionate this astonishing accomplishment combining crystal structures of compared to US attendance. But it wasn’t individual components of the complex with electron micrographs, just the numbers that were positive. I was small-angle scattering, and other solution techniques. His take involved in judging for the Pauling poster home messages were that even beginning students can play prizes. Of the seven winners and three honorable mentions, important roles in such a project, that there is no substitute for five were from Canada, one from Korea, and four from the US. persistence in screening of constructs and crystallizations, and, Several of my fellow judges commented on the high quality when confronted with an obstacle, “go bigger”; that is, often of the Canadian contingent. We have a lot to be proud of both larger domains or complexes work better. among our trainees and the quality of their supervision. It is most certainly noticed by the whole organization. This will be my last News from Canada article as we have just elected Mike James to be the new Canadian Representative on Council. Together with the soon to be elected new Chair of the Canadian Division of the ACA, Mike will continue to feature Canadian participation in the ACA. In recent meetings, the Canadian Division has been jointly Dan Yang, Doug Kuntz and Leanne Wybenga-Groot sponsoring 4-6 sessions, meaning that there are Canadian By tradition, the afternoon session featured talks by trainees Co-Chairs helping to choose abstracts for oral presentations. At from the participating laboratories, including Agnesa Shala the Albuquerque meeting, we will be co-sponsoring sessions (Audette lab, York University), Takefumi Morizumi (Ernst with the BioMac, YSSIG, Synchrotron and Small Molecule lab, Toronto), Francis Wolfram (Howell lab, Sick Children’s), SIGs. We also sponsor the Delbaere Pauling Prize to recognize Monica Pillon (Guarné lab, McMaster), Vikash Iha (Ling lab, the top Canadian poster from a student. Canadians are also well Western), Michael Lee (Jia lab, Queen’s), Shuaiqi Guo (Davies represented in leadership positions among the various SIGs. More lab, Queen’s), Kritica Arora (Allingham lab, Queen’s), Alan Ji general initiatives include the emphasis on submitted abstracts (Privé lab, UHN), and Leanne Wybenga-Groot (McGlade lab, as a source of oral presentations. In addition, largely facilitated Sick Children’s). As always, the quality of not just the research by the YSSIG, there have been a growing number of Blackboard but also the presentations reminded us how active this area is in sessions, where advances in technology, both software and structural studies. The afternoon ended with a lavish wine and hardware, are discussed by those doing the development. This cheese reception sponsored by Rigaku and Art Robbins. was the best-attended session of the whole meeting this year. All of these initiatives contribute to making the ACA a logical home for scientists from across the continent, who use crystallography as a focus for their research. Finally, the ACA is always looking for appealing (and cost-effective) venues for our meetings. With fond memories of the Montreal and Toronto meetings, suggestions for sites in Canada are always welcome. Send any ideas to Marcia at the ACA. I look forward to continuing to see all my Canadian colleagues at future ACA meetings. John Allingham and André Hoelz Speaking of IUCr, 2014 has been designated the International Year of Crystallography (IYCr). With the Congress in Montreal, The symposium would nothave been possible without this is a great opportunity to show off Canada’s deep history in the sponsorship of Art Robbins, Bruker, ForteBio, Infinity this field. Our representative on the IYCr task force is Louise Biochemicals, Molecular Dimensions, Norton, Rigaku and Dawe at Wilfrid Laurier University ([email protected]). Louise is ttplabtech. We are extremely fortunate to have such generous on the lookout for local educational, historical or outreach events support for our community from our loyal vendors. Finally, that feature crystallography, culminating in the IUCr Congress the local organizers at Mac (Murray Junop’s group and others) in Montreal in August. Please contact Louise with any plans or deserve thanks, as well as Lynne Howell for keeping the whole ideas you might have. operation on track. If you are in the neighborhood next November th David Rose 7 , please come to BHT’23! David Rose

4 ACA Winter 2013 News from Latin America Structure Matters

First Latin American Crystallography Meeting, Honorary Doctorate from Universidad Nacional de Córdoba was Córdoba, Argentina, October 29 - November 1, 2013. conferred on Gautam Desiraju, IUCr President. Major equipment manufacturers (Agilent, Bruker, and Rigaku) as well as the ICDD The Primera Reunión Latinoamericana de Cristalografía were represented at the exhibit. Financial support for the event was held in conjunction with the Ninth Annual Meeting of was provided by CONICET (Argentina), Universidad Nacional de the Argentinean Crystallographic Association (AACr) at the Córdoba, IUCr, and ICDD, among others. At the Latin American Universidad Nacional de Córdoba (UNC), Córdoba, Argentina. assembly it was decided to hold the Latin American meetings The meeting was preceded by the second workshop of the AACr every year, except in the same year as an IUCr congress. Brazil dedicated to Neutron Diffraction Techniques for Materials will host the 2015 meeting, and for 2016 it will be decided Characterization. Alberto Podjarny (IGBMC, France), Gabriel between Venezuela and Cuba. Cuello, Mónica Jiménez-Ruiz (ILL, France), and Javier Campos (ICMA, Spain) participated as instructors. The fifth school of the Latin American Crystallographic Association (LACA) AACr followed the meeting from November 4 to 8. The theme of A major accomplishment during the meeting in Córdoba was the the school was Structure Solution and Microstructural Analysis formation of the Asociación Latinoamericana de Cristalografía from Powder Diffraction Data, and it was led by Jordi Rius (Latin American Crystallographic Association, LACA). A and Carlos Frontera (ICMB, Spain) and Ernesto Estévez-Rams committee composed of representatives from each Latin American (ICTM, Cuba). Raúl Carbonio (UNC, Argentina) coordinated country with active crystallographers will work on the proposal the local organizing committee. The scientific program included to become a Regional Associate of the IUCr. J. Sabino (Brazil), 11 plenaries, 8 semi-plenaries, 13 short presentations, and about D. Lamas (Argentina), and L. Bucio (Mexico) were elected as 130 poster presentations. Participants came from Latin American provisional President, Vice-President, and Secretary, respectively. countries (Argentina, Brazil, México, Chile, Colombia, Cuba, The newly formed LACA will encourage collaboration within Perú, Uruguay, and Venezuela) and from the US, Canada, Spain, the American continent and the formation of crystallographic France, Italy, Germany, UK, United Arab Emirates, South Africa, societies and committees in Latin America. and India. Invited speakers included Joel Bernstein, Claude Graciela Díaz de DelGado Lecomte, Robert Dinnebier, Mino Caira, and Bill Duax. An

Top left: Front: Alexander Briceño and Mauricio Fuentealba, Middle: Viviana Dabbene and Raúl Carbonio, Back: Daniel Vega, Aldo Craievich, Edilso Reguero and Oscar Piro. Top right: Silvia Cuffini, Natalia De Vincentis, Iris Torriani, Aldo Craievich, Miguel Delgado, José Solís and J.R. Santisteban. Middle left: Front: Iris Torriani and Mario Suwalsky, Back: Claude Lecomte, Joel Bernstein, Hugo Monaco and Jordi Rius. Middle right: Diego Lamas, Raúl Crbonio and Gautam Desiraju. Bottom left: Graciela Punte, Daniel Vega and Diego Lamas. Bottom right: Raúl Carbonio. Background: Jacaranda trees blooming on campus. 5 News and Awards ACA Winter 2013 Structure Matters

7th Max Perutz Prize, August 2013 Before moving to Argonne in 2003, he was a staff scientist at Los Alamos National Laboratory (1987-2003) and a professor of The European Crystallographic chemistry at Arizona State University (1971-1987). Von Dreele Association has awarded Randy J. th was president of the ACA in 2009 and co-organizer of the GSAS-II Read the 7 Max Perutz Prize for workshop at the 2013 ACA meeting in Hawaii. his contribution to the development and application of advanced statistical Suzanne Fortier Installed as Principal and Vice- approaches to all stages of protein Chancellor of McGill University, September, 2013 structure solution. ACA member Suzanne Fortier The main research focus of his has started her five-year mandate group at the Dept. of Hematology of as Principal and Vice-Chancellor Cambridge University, UK, is to develop of McGill University. Her election, new methods based on the maximum likelihood principle that announced last March, closes a circle can be applied to solve macromolecular structures. He also that began more than 40 years ago, investigates the structural biology of medically relevant proteins, at the same university. Here Fortier such as serpins (serin-protease inhibitors), enzymes involved in carried out her undergraduate and hereditary metabolic disorders, and bacterial toxins. Using x-ray graduate studies in crystallography, crystallography, he determined the structures of Shiga-like E.coli and began her journey into the toxins and used them to design inhibitors. One of the molecules academic world as a research scientist. After completing her he designed, a five-armed polysaccharide named the “starfish” PhD in 1976, she moved to Buffalo to work at the Medical molecule, holds promise as therapeutic for E. coli food poisoning, Foundation of Buffalo, Inc. (now the Hauptman-Woodward also known as “hamburger disease” in the US. Research Institute) with Herbert Hauptman, a pioneer in the 2013 ICDD J. D. Hanawalt Award development of mathematical methods for the analysis of protein x-ray diffraction data. In 1982 she became the first woman to be ACA member Robert Von Dreele, appointed associate professor of chemistry at Queen’s University from Argonne National Laboratory, in Kingston, Ontario, and in 1992 she received a cross-appointment received the 2013 ICDD Hanawalt as associate professor in the Computing Department at Queens's. Award for his insight, courage She became full professor both in chemistry and computing in and creativity in bringing powder 1993. diffraction to the macromolecular Her research focused on developing and integrating community. The award was presented nd mathematical and artificial intelligence strategies for protein at the 62 Annual Denver X-Ray structure determination using x-ray diffraction data. Her studies Conference, held in Westminster, included implementation of routines for automatic interpretation Colorado. Von Dreele presented a of protein electron density maps; construction of a protein lecture appropriately entitled Protein Polycrystallography. knowledge database; and development of machine learning Von Dreele has authored more than 150 publications, most systems to facilitate crystallographic data interpretation. She of them related to the development of methods for the analysis was also interested in crystallographic structure determination of powder diffraction data based on Rietveld refinement. He of organic and organometallic compounds. adopted this technique, the first allowing structure determination While at Queen’s, she cut her teeth on academic administration, from powder materials rather than single crystals, in 1972, three occupying several executive positions within the university in years after the publication of the fully implemented method. the years 1991-2006. In 2006 she was elected president of the Foreseeing its potential in structural biology, he pioneered Natural Sciences and Engineering Research Council, the division its use for the analysis of powder diffraction data obtained of the Canadian government that provides funding for research from biological samples. He called this approach protein in natural science and engineering, where she remained until polycrystallography. Using high resolution synchrotron radiation McGill summoned her. and Rietveld refinement, Von Dreele showed for the first time that powder diffraction data can be used to refine and solve the Suzanne Fortier has authored more than 80 scientific crystal structure of proteins and to investigate the formation of publications and is a Fellow of the American Association for the protein-ligand complexes. Advancement of Science. She has received several recognitions for her services to research and administration. Among them: the Among his many achievements, he developed the General Clara Benson Award for distinguished contributions to chemistry Structure Analysis System (GSAS) program suite used to refine by a woman (1997); the Queen’s University Distinguished Service structural data derived from x-ray and neutron scattering of Award (2005); and the Honorary Doctor of Letters degree from crystalline or powder samples. Currently he focuses on scientific Thompson Rivers University in British Columbia for her scientific problems related to protein powder diffraction, such as crystal achievements and administrative gifts (2006). growth, phase transformation and radiation damage, and on possible pathways to determine de novo protein structure from powder data.

6 ACA Winter 2013 Awards Structure Matters

2014 Gregori Aminoff Prize what happens when two molecules react with one another, with The Royal Swedish Academy of particular reference to biological molecules, and the possibility Science will bestow the 2014 Gregori of predicting the behaviors of these molecules, pushed them to Aminoff Prize on Yingong Shi. He won develop simple computational methods that could serve these the prestigious prize of 100,000 SEK, tasks. In Arieh Warshel’s words: “… what we developed is a way, a little more than $15,700, because of which requires a computer, to take the structure of a protein and his crystallographic studies of protein then to eventually understand how exactly it does what it does”. complexes involved in programmed The “way” is a hybrid quantum mechanics/molecular cell death, or apoptosis. Shi investigates mechanics approach (“QM/MM”), computationally light yet the molecular details of the apoptotic extremely accurate, that allows simulation of complex enzymatic pathways in D. Melanogaster, in C. reactions. It uses quantum mechanics to describe the movements Elegans and in humans. His elegant of the electrons involved in the reaction and classical molecular crystallographic studies reveal how caspases (cysteine-dependent mechanics to treat the atomic rearrangements occurring in aspartate-directed proteases) are activated to promote cell death other parts of the molecules. Since its first application to study at the atomic level. the lysozyme reaction, published in 1976, QM/MM has been Shi has been dean and professor at Tsinghua University, in applied to a diverse variety of phenomena such as protein Beijing, since 2008. He received his bachelor’s degree from the folding, electron transfer, and drug and material design. It has same institution, and then pursued his PhD in the US at Johns remained a fundamental tool to uncover the mechanistic aspects Hopkins University School of Medicine. After a short post- of enzymatic catalysis. doctoral experience at Memorial Sloan Kettering Cancer Center QM/MM allows us to see proteins moving and breathing, in NYC, he became assistant professor and then full professor in as they naturally would, complementing structural biology the Department of Molecular Biology at Princeton University, studies and offering guidelines for downstream biochemical and where he remained until 2008. functional studies. It animates molecules, otherwise essentially Shi will receive the prize at the Royal Swedish Academy of rigid in their crystal structures, giving them back the flexibility Science’s Annual Meeting, on 31 March 2014. and the capability to interact with their environment in a dynamic 2013 Nobel Prizes in Chemistry way. And it makes us marvel at the beauty of the perfectly choreographed dance of the proteins with their substrates, and On October 9, 2013, the Royal Swedish at those movements increasingly refined by millions of years of Academy of Sciences awarded the Nobel evolution that, ultimately, govern life. Prize in Chemistry to Martin Karplus (top), Michael Levitt (center) and Arieh Credit for Levitt photo: Linda A. Cicero / Stanford News Warshel (bottom), for the development Service. . of multiscale models for complex chemical systems. The Prize honors the ever-growing importance that theoretical Index of Advertisers models play in today’s scientific world. Agilent 41 In structural biology the link between Anton Paar 38 experiments and models is especially ATPS, Inc (Hood & Co.) 50 strong. In a continuous feedback loop, Art Robbins 11 computational scientists need protein structures to develop their models and Bruker AXS Inside Front structural biologists rely on models for Cryo Industries 19 the calculation and optimization of their ICDD 24 structures. In fact the software they use MiTeGen, LLC 42 produces the lowest energy structure Molecular Dimensions 26 (“the” protein structure) after iterative Oxford Cryosystems Inside Back rounds of computation and comparison Postgrad.aip.org 29 of empirical and theoretical potentials Rayonix LLC 8 for selected atomic distributions. Rigaku Americas Inc. 35 The three Nobel awardees, all born Rigaku Global Marketing 15 overseas but working at American Structural Dynamics 3, 45 institutions, researched on similar problems in the 1970s, and overlapped TA Instruments Outside Back in different places and times, with University of Chicago 52 fruitful collaborations and exchange Wyatt Technology Corporation 33 of ideas. The challenge to describe

7 ACA Winter 2013 2014 ACA Wood Award Structure Matters

2014 ACA Wood Award to Dan Rabinovich addition to the periodic table, The ACA will bestow the Flerovium, just to mention 2014 Elizabeth A. Wood a few. The miniature images Science Writing Award on are fascinating; some have the Daniel Rabinovich, from vintage flavor of black and the University of North white photos and sepia portraits, Carolina, Charlotte, during others are sleek and modern. its upcoming annual meeting Like kids in a candy store, readers are drawn from one image to in Albuquerque, NM. The another and from one story to another. Rabinovich’s catchy titles Wood Award is presented offer perfect entry points to his informative and easily digestible every Three years to science descriptions of complex molecules and “genius” scientists and communicators who engage in of how they ended up on a stamp. activities aimed at promoting Rabinovich obtained his BS degree from the Catholic University science to a broad audience. in Lima, Peru (1990) and his PhD from Columbia University, Dan Rabinovich is a Peruvian NY, (1994). He then moved to Los Alamos National Lab for a inorganic chemistry professor with Ukrainian ancestry and a keen two-year post-doc, and since 1996 has been a professor at UNC interest in the history of chemistry and philately. He combines the Charlotte. Here he specializes in synthetic and structural inorganic, two passions in his column in the IUPAC bimonthly newsmagazine bioinorganic and organometallic chemistry; his research has Chemistry International, where he recounts science journeys resulted in some 60 peer-reviewed publications. He was featured by means of images and words. Starting from the chemistry several times in Chemical and Engineering News and his letters celebratory images that appear appeared in the Journal of Chemical Education. He also edits the on stamps from around the quarterly publication Philatelia Chimica et Physica, dedicated world, Rabinovich narrates to the study of postage stamps related to chemistry and physics. enticing stories on the discovery Passionate about education and science communication, he has of Vitamin C, on Lavoisier’s mentored almost 110 undergraduate students from UNC Charlotte wife, on the giant sulfur bacteria and other institutions, 19 high school students, and 29 graduate of Namibia or on the newest (MS) students. All award articles written by Chiara Pastore

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8 ACA Winter 2013 ACA History Portal Structure Matters

In January 2014 the ACA will launch its new History webpage, The first contributor to “Living History” was James M. accessible from the ACA Home page, which will provide Stewart, with his article published in the summer 2010 issue. crystallographers, historians and curious science-enthusiasts Since then, a total of 10 authors have submitted their memoirs. alike easy access to multimedia historical material gathered Each article within the series is unique in its structure and style, throughout the years by the Association. and represents a very personal account of its author’s journey in The History webpage will be a sort of magician’s hat, from which science. The result is a lively collection of scientific experiences interested readers will be able to pull out fascinating, absorbing and discoveries, often accompanied by photographs and graphics. and inspirational stories of great men and women that contributed Many of the contributions are spiced up with behind-the-scenes to the development of the science of x-ray crystallography. The anecdotes and recollections, such as the one by Jack Dunitz, webpage will also contain audio and video recordings from the which appeared in the Summer 2013 issue and revealed how we ACA meetings and conferences. came really close to having a “DNA double spiral” rather than a “DNA double helix”. The video documentations consist of the awardees’ talks at the ACA meetings, interwoven with the slides from their The full accounts of the narratives—only extracts are published presentations. The first video was filmed in 2010, while the first in RefleXions— and the recordings are archived at the Niels Bohr audio files of award speakers were recorded four years earlier, Library and Archives in College Park, MD. The Library and the in 2006. Archives are divisions of the American Institute of Physics (AIP) and are devoted to the preservation of the history of physics and affiliated sciences. The documents, stored on CD-ROMs and DVDs, are available for the public to consult onsite or by mail upon request. The History webpage will provide an alternative, more convenient path to the information: popping up with a simple Google search, it will contain the complete online versions of the personal memoirs, plus links to the videos hosted on the YouTube website. This will guarantee that a broader audience will enjoy instant access to the documents. The creation of the webpage was possible thanks to the kind donations of the ACA members, and to the work and passion of Virginia, Judy, and Patricia Potter. Patricia is the production Ron Hamlin (left) and Don Caspar (right) speaking at the manager for the IUCr News and is also in charge of updating Boston ACA meeting (2012). the ACA website. Timing could not be more perfect for its implementation: The written documents that will be included in the webpage are the History webpage's debut will coincide with the start of the currently part of “Living History”, the section of RefleXions that International Year of Crystallography. collects personal stories from ACA crystallographers. The series was conceived by Judy Flippen-Anderson and was developed Chiara Pastore by Virginia Pett in 2010. Judy is co-editor of RefleXions and Virginia is a longtime member of the ACA and a retired faculty member at The College of Wooster, a small liberal arts college in Wooster, Ohio. Banner Photos, left to right: William Lipscomb and Herbert In the RefleXions articles and on the "Living History" website, Hauptman at an IUCr Congress (year unknown); Dorothy scientists who played an important role in our history share their Hodgkin and J.D. Bernal on her left (third person, time and experiences with the ACA community. Participation in the project place unknown); Walter Hamilton, Helen Berman and Tom is voluntary, and anyone interested in presenting his/her memoir Koetzle on their way to a meeting in Aarhus in 1972; Richard is encouraged to write to Virginia. Stories from individuals E. Marsh and Linus Pauling at Caltech during Pauling’s working in government, industry, and academia are welcome, 85th birthday celebration in 1986. (Help with filling in the as well as stories coming from research groups or organizations "unknowns" would be appreciated - [email protected]).. such as the ACA or the PDB.

9 ACA Winter 2013 GSAS-II Workshop at ACA Hawaii - 2013 Structure Matters

GSAS-II: The Workshop - ACA - Hawaii GSAS-II is a new crystallographic data analysis software package planned to handle all types of structural analysis problems, including both powder diffraction and single-crystal data. Synchrotron and lab x-ray data as well as neutron diffraction data are used. The package features constraints and restraints needed for problems ranging from complex mixtures of simple materials to structural analysis of proteins. An all-new program that is highly graphically oriented, GSAS-II is open-source and is largely written in the modern language Python, but inherits much from the design of the very widely utilized GSAS/EXPGUI codes that are reaching the end of their life cycle.

One feature of GSAS-II is its ability to handle all types of diffraction data and, for powder diffraction, handle data analysis from start (data reduction) through structure solution, refinement and completion (CIF preparation). Here GSAS-II determines detector alignment calibration for a detector set Brian Toby holds up an apocryphal (at least to those under age approximately 45 degrees from oblique to be used in data 40) computer input-output device he alleges was commonly integration. used at one time in crystallography. None were harmed in with a description of the constraint and restraint capabilities of the creation of GSAS-II. Photo courtesy of Peter Müller. the program. While one or two less-than-hardy (or beach-loving) While some aspects of GSAS-II have not been completed crystallographers bailed out early, almost all of the remaining (for example, fitting of TOF data and magnetic scattering), the participants hung in through, and in some cases past, the end of code can be used for many types of problems and offers many the workshop, avidly turning electricity into heat as they plugged capabilities that GSAS does not, for example powder diffraction away at test data and their own structural problems. The advantage area detector data reduction, PDF computation, and structure of open source software was brought home by the observation solution. Even though development of GSAS-II is ongoing, that two different workshop attendees were able to make small with new features being added regularly and some changes in changes to the GSAS-II software during the workshop to allow the program operation anticipated, the developers are interested them to use data from their home institutions. The advantage of in seeing the software be deployed by experienced scientists, Python is that as soon as the code is changed, it can be used with since it already has unique abilities and user feedback aids the no compilation needed. The developers also gained from seeing development process. For this reason, the developers braved the where users stumbled, such as the self-upgrading feature (now harsh climes of the 2013 ACA meeting to instruct ~25 potential rewritten) that failed under certain circumstances on an obscure users in how to use GSAS-II. OS called Windows-7. The workshop started All present would like to thank Marcia and the rest of the ACA with assistance in the staff for making arrangements for this workshop and Argonne installation of GSAS-II on National Lab for covering the audio-visual costs, allowing the windows, linux and mac workshop registration fee to be returned to participants in the laptops (no cellphone version form of a box lunch. is yet planned) and then continued with alternating Brian H. Toby and Robert B. Von Dreele presentations and hands-on exercises in data reduction, structure solution and model refinement. It culminated The rather energetic "mascot" molecule of GSAS-II (PETN), showing off the program's 3D graphics capabilities.

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www.artrobbins.com ACA Winter 2013 ACA Living History - Abe Clearfield Structure Matters

A Life in Crystallography – Abe Clearfield stipend. Half way through my MA, I married Ruth and after some reflection she convinced me to go on for a PhD. I was The author of over 600 scientific accepted at Rutgers University and did so well in the entrance papers and several books, Abe exams that I was offered a fellowship with Philip A. Vaughan. Clearfield’s career spans over five Thus, began my career in crystallography. decades of crystallographic science. Throughout his career he has utilized Phil had received his PhD at Caltech under Linus Pauling. powder diffraction to study a wide My project was to determine the structures of zirconyl chloride, variety of inorganic compounds. ZrOCl2·8H2O. This compound was important because pure He and his group at Texas A & M zirconium metal was required for cladding of nuclear reactors developed techniques to solve crystal but very little zirconium chemistry was known at that time. The structures from powder diffraction zirconyl compound was the major source of a soluble zirconium data and applied these methods to compound. solid state and materials chemistry. We had no automated equipment and no computers. We used My parents were born in Ukraine, then a part of Russia. My a Weissenberg camera to obtain films of the individual layers, family lived in Romanivka, a small town near Kiev. My father read the spots by eye and calculated structure factors by hand. had a horse and wagon with which he collected produce from Pauling punch cards were used for electron-density calculations. local farmers to sell in Kiev, ten kilometers away. He slept under If that were not stressful enough, the crystals lost water in air the wagon, even in winter, to sell the produce in the morning. with destruction of the crystals. They had to be kept in sealed My father emigrated to the US in 1912. However, because of capillary tubes with some mother liquor in the tube. I solved the WWI and the subsequent revolution and upheavals it took my structures of the chloride and the bromide and they are nothing mother nine years before they were reunited, having lost three like what had been predicted. children in the interim. My mother was able to bring out only The compounds are tetramers with the eight-coordinate Zr4+ one child, Sam, who was 15 years my senior. The two girls died ions at the corners of a square. There are four OH‑ groups from the flu in a refugee camp on the Romanian-Ukraine border. bridging Zr ions. The coordination is completed by four water The boy, Tevia, was killed in a bandit raid. I am not sure but think he was trying to protect the girls. My mother substituted her nephew using Tevia’s passport. So in all there were three boys, Sam, Ted and me, the baby. The nephew, Harry, went off on his own. My brother Ted and I were born in Philadelphia, PA. Shortly thereafter the great depression arrived, and we along with others were hard hit. My father had a pushcart stand in a market selling fruit and vegetables. Our part of South Philadelphia was divided into sections. The Irish lived from the Delaware River to Fourth Street. The Jewish neighborhood extended from Fourth to Eighth Street, and beyond that for as far as the eye could see was the Italian section. There was some overlap so we had two Italian families and one Irish whose boys were A 3-D representation of the structure of zirconyl chloride, readily accepted into our gang. White people lived in the broad 8+ - [Zr4(OH)8·16H2O] ·8Cl . Color code: Zr, white; Cl, green; streets while the narrow streets were mainly African American. Oxygen, red. When I was 12 years old my brother Ted gave me a Chemcraft molecules bonded to each Zr. The eight halide ions surround Chemistry set for my birthday. It was the best possible gift and 8+ - the tetramer yielding the formula [Zr4(OH)8·16H2O] 8Cl . This started me on the road to being a chemist. A very poor high study showed that there were no ZrO2+ ions in the solid, and this school chemistry course did not dissuade me. My high school, has proved to be the case for the solutions also. Interestingly, Southern High, was an all boys’ school that reflected the mix of a group at Argonne National Lab and Northwestern University nationalities and religions. Race or religion did not bother me; has recently begun a study of the structure of zirconium ions in I made friends with all groups. I was elected secretary-treasurer solutions containing sulfate ions. They have used an array of the of my graduating class, a post I held later in the US National latest scattering techniques to attempt to determine the nature of Committee for Crystallography, 1995-97. Although I finished the ions in solution as opposed to the structures that crystallize th 12 in a class of 400 I did not get a scholarship as there were from those solutions. This paper referred to our work on the very few in those days. However, Ted came to the rescue. He zirconium tetramer and my subsequent studies on the zirconium was in the Navy and stationed in the South Pacific. Every month sulfates. So my 1956 paper in Acta Crystallographica is still of he sent me part of his pay, and together with money I earned in interest more than 50 years later. a variety of jobs in high school it was enough to see me through Phil wanted me to present my study at the upcoming ACA to a BA from Temple University. The chemistry department conference at the University of Michigan (in June, 1953). Lucky offered me a position to run the physical chemistry lab in their me, this was the meeting where Hauptman and Karle presented night school and earn an MA with free tuition and a monthly

12 ACA Winter 2013 ACA Living History - Abe Clearfield Structure Matters their “direct methods” procedure. Everybody who was anybody chemistry building. One morning I entered the lab to see Dave in crystallography stood up to criticize the presentation but standing on a box looking out at girls walking past our parking Phil leaned over and whispered to me, “These guys really have lot. Bob was at the air hose on the lab bench. At Dave’s signal something.” He even solved a structure using direct methods he opened the air jet to blow air but where? They hooked up and after some editorial problems was able to publish it. tubing to the rear of a parked car and aimed at the passing girls. Upon graduation I took a job with the Army Quartermaster They took turns changing places. Corp., in Natick, Mass. My job was to develop x-ray data of Bill and I tried to solve structures from powder data by cutting stretched fibers. I had an old G.E. generator with a rabbit ears out the printed peaks and weighing them for intensity data. We tube. The tube needed adjustment, so when the technician came did find the heavy atoms but without digital equipment and he showed me how to correct the problem. He held the tube by computers we could not do any meaningful refinement. Bill did the rabbit ears, loosened the screws and made the adjustment. produce a major paper on the ion exchange mechanism of Na+ Then he said, “Make sure all the screws are tight before you let exchange of zirconium phosphate. go.” Then he let go and you guessed it, it struck bottom and During this time Sir William L. Bragg came to speak at Georgia smashed into a thousand pieces. With no tubes available and Tech in Atlanta. This was an event not to be missed. Bob, Dave no possibility for a new x-ray generator I left for an industrial and I drove over the hills of West Virginia to hear this founder job with Magnesium Electron in Niagara Falls. Among their of x-ray crystallography and shake his hand. I still remember major products were semiconductor powders BaTiO3 and SrTiO3 the great man’s final statement. “I have no doubt that someday prepared for the transistor industry. Often they made a batch we will solve the structures of proteins routinely and this will that did not function properly. I convinced the physics group to revolutionize our understanding of biological processes.” purchase a powder x-ray unit so we could examine the powders during preparation and ensure the correctness of every batch Jobs were very difficult to obtain at this time so when Bill was based on crystallographic principles. As a side issue I solved invited to an interview at the Medical Foundation of Buffalo I urged him to go even though he was skeptical. Well, he took the the structure of BaTiS3 and the Ca and Sr sulfides using x-ray powder data. job and the rest is history. Imagine my pride when Bill became President of the ACA and later Chief Executive Officer from Somewhat later I taught a course in crystallography in the unheralded Ohio University. Bill to me was a kindred soul; the evening at Niagara University. I drew about 15 students working care of his family and his devotion to teaching young students in industry and was astonished to find that none of the companies pleased me no end. Some years later, when I was awarded an had x-ray equipment even though they made solid products endowed lectureship for my service as Associate Dean of the based on clays and cement. I tried to teach them what could be College of Science at Texas A&M, and after having two Nobel learned using x-ray powder diffraction. A student, Jim Stynes, Laureates and several world-renowned chemists as speakers, I who worked in our analytical division obtained permission to invited Bill to visit us at A&M. His talk was eclectic as expected. use me as his research director at Niagara University so he could In true fashion he used the honorarium for science mentoring of qualify for a master’s degree. Working together we synthesized high school students. What better thanks could a teacher have? crystalline zirconium phosphate, Zr(O3POH)2·H2O (α-ZrP) a layered compound that behaved as an ion exchanger. Although My next student who was crystallographically inclined was Jan the company patented this compound, they were not going to Marshall Troup. He learned to do crystal structures with me but develop it further. I had acquired a liking for teaching and then went to Texas A&M to work for Frank Albert Cotton. Cotton’s wanted to further develop this class of layered compounds. Of lab contained a completely automated x-ray unit that allowed course the key was structure so I wanted a place where I could Jan to solve all the problems Cotton had brought unfinished have an x-ray lab. from MIT. Jan won the award for the best dissertation from the College of Science upon graduation. Then Jan and Bert Frenz I obtained a position with Ohio University in Athens, Ohio founded Molecular Structure Corporation, the first company to where I was able to buy an x-ray generator and Weissenberg do crystal structures for toll. I was on the Board of Directors camera. In short order, two students, G. David Smith and Robert for about ten years. H. Blessing, who wanted to study crystallography, joined my research group. I instituted a course in X-ray Diffraction and You see, Al Cotton and I had been classmates at Temple Crystallography with lab sessions on use of the equipment. Dave University. So just after Jan graduated I was invited to apply solved the structure of α-zirconium phosphate, and Bob worked for a position at Texas A&M and accepted their offer. This was on new Zr phases and structure studies. Then Bill Duax joined 1976, and I am still here. Meantime Bob and Dave had obtained my group as my first post-doc. With these three jokesters, every post-docs, and as fate would have it they eventually both joined day was a happening. Bill did his usual acrobatics to the delight Bill at the Medical Foundation of Buffalo. A few years later of the females in our group. Yes, I encouraged women to be a Herbert Hauptman was made Director of Research of the Medical part of the group in 1964. Foundation and the name was changed to the Hauptman Woodward Medical Research Institute. So I was invited to present a lecture Dave loved to catch a fly and paste a tail on its rear. The fly at the Institute and Herb and I became good friends as did Ruth would lift off and remain suspended in air unable to fly freely and Edie. Ruth liked the ACA the best of all the meetings we and the boys would try to knock it down with a squirt bottle from attended. She had a large cadre of friends who every year looked five paces back. Our initial labs were in the basement of the forward to enjoying each other’s company at these conferences.

13 Winter 2013 ACA Living History - Abe Clearfield ACA Structure Matters Teach Structure Determination Do-it-yourself CHEMICAL CRYSTALLOGRAPHY

Abe and Ruth at the Buffalo ACA meeting (1999). At Texas A&M I was able to build a major x-ray diffraction laboratory and I was instrumental in hiring Joe Reibenspies and In conclusion it should be noted that we did crystal structures later Nattamai Bhuvanesh to manage this lab. We also rekindled for students in foreign countries like India, Iran and Nigeria as our interest in solving crystal structures from x-ray powder a goodwill gesture. I also received an honorary Ph.D. (Honoris data and this time we were successful. Shown below left is an Causa) from the University of Oviedo, Spain, March 18, 1998 example of the type of structures we were able to solve. This for introducing their chemistry department to the intricacies of was a 50-atom problem that held the record for size! A notable metal phosphonate chemistry. success was to unravel the structures of the largest (at that time) In recent years the teaching of crystallography has changed. zeolite pore structures. They were designated H1 and VPI-5 and With the advent of a Materials Science Program, which I could not be differentiated. Both compounds had space group recommended as Associate Dean for Research in the 1980s, but P6 cm with very similar unit-cell dimensions. We found that 3 has only become a reality at Texas A&M in the past three years, the in H1 the six membered rings are disordered, so have special emphasis is on powder diffraction rather than structure solutions. arrangements whereas the VPI-5 has ordered six membered rings. I still give advice on structure solutions to the chemistry students Incidentally my former student synthesized these compounds and intense training to my graduate students but diffraction theory as a post-doc at VPI (Virginia Polytechnic Institute and State is now missing from the x-ray course. University). It has been a highly interesting and rewarding life in chemistry and crystallography, but it has not yet ended. The zirconium phosphates have continued to interest scientists around the world with more than 10,000 papers and more each year. We are currently using them as nanoparticles for anti-cancer drug delivery. The search for knowledge and wisdom is eternal. Abe Clearfield

The structure of a complex tubular uranyl The structure of the 18-ring aluminum phenylphosphonate, a 50 atom problem. phosphate VPI-5. Eventually, I was able to convince the ACA council to create an X-ray Powder Special Interest Group, which I chaired in 2004. In between I was Chairman of the Synchrotron Radiation Special Interest Group 1995-96, Secretary/Treasurer, USNCCr 1995-97, Vice President and President of the ACA 1998, 1999. I also won Rigaku Corporation and its Global Subsidiaries awards for excellence in research by the Southwest (1995) and website: www.Rigaku.com | email: [email protected] Northeast (2008) sections of the American Chemical Society.

14 Teach Structure Determination Do-it-yourself CHEMICAL CRYSTALLOGRAPHY

Rigaku Corporation and its Global Subsidiaries website: www.Rigaku.com | email: [email protected] Book Reviews ACA Winter 2013 Structure Matters

Small Angle X-ray and Neutron numerous news articles written by him. The interview intrigued Scattering from Solutions of me so I bought a copy of the book. Biological Macromolecules: Dmitri The title is meant to be provocative, at least in the United I. Svergun, Michel H. J. Koch, Peter A States where we still seem to have issues with evolution, let alone Timmins, and Roland P. May, Oxford creation. The book takes a long look at how modern biology has University Press, Oxford, 2013, ISBN come to terms with both concepts. 978-0-19-963953-3. I was a little disappointed, though, as I found a few technical The authors set out to provide a modern errors; for example, diesel does not come from gasoline and the textbook on the application of small FAA doesn’t care about trips to Mars—not yet, anyway. A few angle scattering (SAS) to biological trivial errors like these call into question the correctness of the macromolecules and have succeeded. The layout allows for note- rest of the book. I can’t even argue that these were related to taking in the wide margins, but I did not partake since my copy nuances in British and American English—the book was printed was signed by one of the authors. The heavy math associated in the US. One positive aspect of the book is that it presents with Fourier transforms and spherical harmonics is placed in the information as current as the middle of 2012. first two appendices so crystallographers, who should be well The book is divided into two parts: The Origin of Life and versed in these methods, can go right to the core of the topic and The Future of Life. The titles are self-explanatory. The author neophytes can absorb all this information in one nice bundle. takes us through the discovery of the cell, the genetic code, and Throughout the book, caveats associated with the SAS technique how the genetic code has allowed scientists to hypothesize when are provided that will help prevent novice users from making fatal LUCA, the Last Universal Common Ancestor, may have come or dumb mistakes. The authors also provide numerous examples into being. Rutherford reviews our current understanding of how for the reader and supply the names of various programs in the life may have come into existence at undersea vents, rather than ATSAS package that would apply to each case. in primordial soups activated by lightning. The book is divided into four major parts: Theory and The first chapter of the second part, Created Not Begotten, Experiment; Data Analysis Methods; Biological Applications of reviews the history of our understanding of DNA, culminating Solution SAS; and Appendices. I’ve mentioned two of the four in the creation of Synthia by Craig Venter. Interestingly, we appendices already. The other two cover interactions between learn of the Easter eggs the team left in the genome, including spherical molecules, and web resources. a misquotation of Feynman. The lesson here is: don’t believe Part 1 is further divided into chapters on scattering, everything you read on the Internet. The next chapter, Logic in instrumentation and, importantly, experimental setup and data Life, looks at how we might use DNA programs to create cancer processing. Part II covers analysis of data from monodisperse treatments and sensors. Remix and Revolution discusses the and polydisperse/interacting systems. Part III, which is the part BioBrick project and even touches on the intellectual property that seems to be most needed by the community, covers static issues associated with genes. This book was printed before the studies, kinetic and perturbation studies, analysis of interparticle Supreme Court handed down the Association for Molecular interactions, and hybrid methods. Pathology v. Myriad Genetics, Inc. decision, so it does not reflect There is a Conclusions and Future Prospects section that the results of this historic case. provides a short retrospective and prospective on SAS. I hope everyone reads this section, as it also alludes to both the limitations OS X Mountain Lion: The and promise of SAS. Missing Manual: David Poque, I received a first printing of this book, and there are a few O’Reilly Media, 2012, ISBN-13: 978- typographical/typesetting errors. The authors have set up a web 1449330279, 888 pages. page where the community can input errata (www.saxier.org/ forum/viewtopic.php?f=12&t=2159) so that subsequent printings will be errorless. I went to Amazon to look for a book, Creation: How Science is and my landing page displayed this title. I like what Pogue has to say about Reinventing Itself: Adam Rutherford, technology and this seemed like a good Penguin Group, NYC, 2013, ISBN book to read. Actually, it is a great book. 978-1-61723-005-9, 278 pg. I once heard Jerry Pournelle say that the great thing about Mac OS I listen to the podcast Science Talk, X is the fact it takes only a few minutes to figure out whether you produced by Scientific American, can do something or not, whereas with the other major desktop on a more or less monthly basis. In OS it can take much, much longer. This book demonstrates that July and August they interviewed OS X is very feature rich and contradicts Pournelle’s statement Adam Rutherford, author of Creation. because there are so many really, really useful features in OS X Rutherford is an editor of Nature and that are not obvious, ones that you really need once you learn I have heard him speak and have read about them.

16 Book Reviews & Neils Bohr Library & Archives ACA Winter 2013 Structure Matters

The author fulfills what he set out to do, which is to provide boot password. There is one command program not described the missing manual for OS X. Frankly, the chapter on Spotlight that is extremely useful: purge. Execute this from a terminal alone is worth the purchase price. After finishing the second and your Mac’s memory is cleared of rubbish. Do this once or chapter, I bought the upgrade to 10.8. After finishing the chapter twice a week and you won’t have to reboot except for updates. on security I decided the next computer I buy for home will be Now if I can just get Calendar to activate this every day at 0200. a Mac. Also, the editions for Snow Leopard and Mountain Lion Before I close, here is another great time saver: hold down would have saved me a lot of money, time and grief had I known any character key for a second or so and an accented character about them when I switched to Mac OS three years ago. I’ve selection dialog appears. Pick a number and you are done. I could bought a number of apps that I probably did not need because go on and on about things I learned about OS X, but you really the functionality was buried in the OS somewhere. need to get the latest version of OS X, 10.8, and this book to take I do have one critical comment. I bought this as an ebook for advantage of the rich features. Or you can spend all your free my Kindle and that was a mistake. The Kindle does not know how time poking around and figuring it out for yourself. to display ⌘ properly. Sometimes it is displayed, but more often Joe Ferrara than not it is replaced with a space or, worse, overlayed with the symbol to the right. I have the Kindle app on my MacBook, so I read the book there when convenient. This actually had a very positive effect. I could switch from the Kindle reader to the OS and try out whatever I was reading. I found this positive reinforcement very beneficial in committing keystrokes to memory. The Neils Bohr Library & Another important feature of the Kindle version is that Archives everything is hyperlinked, so you can bounce around or use The Library is located within the AIP another great feature: www.missingmanuals.com, where you can Center for the History of Physics at the access The Missing CD-ROM for this book. The book’s index AIP headquarters in College Park, MD. is massive, taking up 25% of the book itself, making it easy to The Library’s print holdings consist find specific items. There are sidebars with the titlesGem in the of approximately 14,000 titles. At the Rough, Note, Tip, Power User Clinic, and others. These provide Library’s core is a matchless collection details beyond the main text and are quite useful. of “primary” printed works of historical The book is divided into eight sections: Introduction, The OS importance, including physical science X Desktop, Programs in OS X, The Components of OS X, The monographs, textbooks, laboratory Technologies of OS X, OS X Online, Appendices and Index. As manuals, instrument catalogs, and I mentioned earlier, the chapter on Spotlight is very illuminating published correspondence. About two- and even details the query language available, which allows for thirds of the collection was published intelligent searching. Here’s one neat trick I learned: ⌘-space between 1850 and 1950. takes you to Spotlight. Enter a formula, for example sin(pi), and The collection also includes: you get the answer. Spotlight is a basic scientific calculator. If you type a word, look down a bit and hover over the 'Look Up' AIP/Member Society journals entry, the dictionary entry appears. Books and journals on the history of OS X is capable of taking dictation (Chapter 5), but it requires physics and allied sciences (astronomy, one to upload their contact list to Apple. I haven’t tried it yet, geophysics, etc.) because I cringe at the thought of uploading my contacts, but I Biographies would be curious to hear about your experiences with dictation. Institutional histories Chapter 11 is chock full of useful stuff. Calendar has a feature Philosophy of science that will display a document at a specific time, which is great for reminding you what you should be doing right now. Preview Social aspects of the scientific community is far more powerful than I realized, especially in the way it The strength and depth of its collection handles PDFs. In fact, I am going to see if I can jettison Acrobat relies on generous donations (www.aip. and all other utilities I’ve acquired for handling PDFs and live org/history/historymatters/donatebooks.html) from the physics with Preview alone. If you turn on TimeMachine it will make and history of science community. All print holdings can be backups of critical files to your main disk when your backup searched in our online book catalog (libserv.aip.org:81/ipac20/ drive is not connected. TimeMachine is so easy to use there is ipac.jsp?profile=newcustom-aipnbl&menu=search#focus). In no longer an excuse for being among the 96% of people who addition to the author, title, and subject entries, you can search don’t back up their files. for scientific monographs and texts by year of publication. These Chapter 13 covers security, and Mac OS X provides plenty and the Library’s other print holdings are non-circulating but are of that by default. However, I learned I can enhance security available to the public in the reading room. significantly. I have already activated FileVault and will add a

17 ACA Winter 2013 CCDC Expands into the US Structure Matters

CCDC in the USA - The Easy Move

Change can be unsettling for some, exciting for others. Sometimes it can leave you scratching your head, bewildered. But sometimes you just have to smile and say, “of course”.. We are proud to announce that we have established operations on the ground in North America – at the Center for Integrative Proteomics Research, at Rutgers, the State University of New Jersey. We will be alongside the RCSB Protein Data Bank and on a campus leading the way in new integrated approaches to biomedical research. Now that we have set up operations in the US, we’re in the ideal location to serve the 40% of our worldwide users that are in North America. Moreover, we’re perfectly positioned to work with the RCSB PDB. Of course, the CCDC and the wwPDB partners have worked together in the past, but it’s now become CSD entry EMIDOU, a “handcuff” catenane. The a whole lot easier. The Protein Data Bank in Europe is just a few handcuff component of the structure is shown in blue; miles from us in Cambridge UK. Our friends at Osaka University the inset is the structure colored by element. look after our academic users in Japan as our National Affiliated Center there and also host PDBj. We will now have the RCSB PDB just down the hallway at Rutgers. With all these relationships you should expect to see all sorts of collaboration – and you will. The Cambridge Structural Database was established in 1965, with the Protein Data Bank not far behind in 1971. Since then the two resources have grown enormously; there are nearly 700,000 organic and metal organic structures available and almost 100,000 macromolecular structures. Crystallography has, for many decades, been a shining example to other disciplines. The publication of a crystal structure determination without the timely deposition of structural data is simply unthinkable. That the output of almost every published crystallographic analysis, ever, is available to all is a phenomenal achievement of this research community. CSD entry MAVGAS, synonym Quetiapine, which is an The wwPDB and the CCDC have much in common; we share antipsychotic drug - as viewed in the Mecury application. technology and all of us strive to deliver the most useful structural information possible to our users. However, we also have our own distinctive character and a few healthy differences! There is also scientific synergy; structures contained in the PDB teach us a great deal about the conformations and interactions of the small peptides in the CSD. Likewise, the conformations and interactions of small molecules in the CSD inform us on the binding of ligands to macromolecules. There can scarcely be a macromolecular crystallographer who hasn’t turned to the CSD to get the best possible insight into small molecules bound to their target of interest. Similarly, many structural chemists turn to the PDB to give them biological insights into their molecules. So, after a combined 90 years of serving our respective and overlapping communities, we’re ideally placed (literally!) to develop even more innovative, integrated approaches to serve our users – wherever they are in the world.

Paul Davie, General Manager, CCDC Inc. Packing diagram of CSD entry XEMWAP, a copper triazole polymer that fluoresces blue.

18 Cryocool: Gas Stream Coolers

Cryo Industries of America, Inc. (CIA) has been manufacturing gas cooling systems for over 27 years. With the CRYOCOOL family of gas stream coolers we have opened new frontiers in crystallography, allowing researchers to take advantage of a product family having the widest temperature range in the market 4 K to 500 K (-269°C to 227°C) Cryogen Free Crystal at 10 K: CRYOCOOL-LT CRYOCOOL-LHE CRYOCOOL-LN3

Helium and Nitrogen Liquefiers

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CRYO Industries of America, Inc. www.cryoindustries.com ACA Winter 2013 NetfleXions Structure Matters

NetfleXions There’s a chill in the air in my neck of the woods these days. Once you have hooked your unsuspecting audience on As the Starks say, winter is coming. And with winter comes crystallography, it’s time to wow them with your own research. my favorite form of crystal – snow. I’m always looking for After a long day of trekking through the snow, you’ll want to ways to make crystallography more accessible to friends and have something handy on which to display your favorite small family who aren’t into science. What better way to do that, than molecules. If you have your coordinates in PDB format, most by pointing out the loveliness of those crystals so ubiquitous protein structure viewers will also render small molecules. during winter in colder However, most of the small molecule sets deal in CIF, not climes! Just a few PDB. There aren’t many CIF readers out there for tablets, but snow crystals caught Android users can avail themselves of Jmol through the free Jmol on a mitten are enough Molecular Visualization Activity app. The app will read in CIF to show off symmetry, files downloaded to the Android device and will pick up files from polymorphism, crystal the PDB or from NIH/NCI compound libraries. Structures can growth and a whole be searched by compound name, InChi string, PDB code, CAS host of other topics registry number, and other keys. Additionally, Jmol commands near and dear to our can be employed to enhance structure visualization with various hearts. But what if it rendering formats, symmetry operations, and Miller planes, to doesn’t snow where you live? Or what if you just dislike the name a few. Android users can download the app for free from cold? Well, fear not gentle reader! There are several websites the Google Play Store. around showing off snow crystals in all their glory. Caltech physicist Kenneth Libbrecht maintains the page at www.its.caltech.edu/~atomic/ snowcrystals/ which offers high-resolution, magnified images of a variety of snow crystal forms. In addition to his fantastic photography, Libbrecht explores the physics For iOS users, CrystMolPad, developed by David Duchamp, of snow crystal formation, will be available soon from the Apple App Store. The app will read classifies crystal morphologies CIF files to render small molecules (as well as macromolecules) and provides several useful and will come with a library of structures – including several tips for viewing mineral types. Duchamp says of his soon-to-be-released app, It snow crystals has a simple user interface that should allow anyone – secondary and building your school kids through research scientists – interested in crystal [or] own snow crystal molecular structure to use it to explore and enjoy the wonderful photography kit. world of crystal and The Bentley Snow molecular structure at Crystal Collection of the atomic level. the Buffalo Museum Now that you have of Sciences (bentley. a few more crystal sciencebuff.org/ structure visualization index.htm) contains apps in your toolkit, the un-retouched images of Wilson A. Bentley, the first person you’ll never want for to successfully capture snow crystals on film. This website distractions to while offers a biography of Bentley and information about his away those long winter methods, as well as links nights. Get inspired to several other snow by the snow around sites. These are just you and spread the two of the multitude of word about the beauty web resources available of crystallography. Grab your tablet or your laptop, curl up by to anyone interested in the fire and tell stories of your crystallographic wonders to all looking at photos of who will listen. You have much work to do, gentle reader. The snow crystals, or even International Year of Crystallography – like winter – is coming! creating their own. Amy Sarjeant

20 Notes of a Protein Crystallographer ACA Winter 2013 Structure Matters

Notes of a Protein Crystallographer: Honoring our Mathematical Methods Developers

International Symposium on the Frontier Between Cryo-EM and Protein Crystallography, Hotel Igeretxe, Getxo, Spain, 3-4 October 2013. Photo courtesy of Xabi Muñiz. The most recent updates from the PDB indicate that Jean Lepault with the support of several research institutions of approximately two-thirds of the structures deposited currently France, Spain, and the Basque Government: Consejo Superior have been phased by Molecular Replacement methods using a de Investigaciones Científicas (CSIC, Spain), Centre National related, pre-existing, structure in the database. de la Recherche Scientifique (CNRS, France), Gobierno Vasco/ This is a tribute to the success of the discipline and definitively Eusko Jaurlaritza, Institut Pasteur (France), Universidad del País to the power of the Molecular Replacement method proposed and Vasco (UPV/EHU) and Fundación Biofísica Bizkaia (FBB). championed by Michael G. Rossmann and David Blow in the The meeting was brief but intense. The scientific talks centered early sixties in parallel with the more experimentally demanding around the collaborations that Jorge Navaza has had in the past Multiple Isomorphous Replacement (MIR) method. few years related to difficult structures that were solved by the For the younger generations of structural biologists ‘Molecular use of the AMoRE suite of programs, and also on the successful Replacement’ refers to programs available in the CCP4 package applications of his software URO, for the combination of that are used essentially as a ‘magic black box’ that either succeeds Cryo-EM data with crystallographic data. Only the highlights or fails in finding the structure of the known or ‘related’ fold are summarized; details of the different structures presented can inside the unknown crystal structure. be found in the published scientific papers. This state of affairs was not always so and many insightful In the first session, Félix Rey from the Institut Pasteur (Paris) crystallographers and computer scientists have developed the described the details of the structures of regular enveloped viruses original idea to an extraordinary degree of effectiveness in the and the implications for evolution. Later, Fasselli Coulibaly field. In fact, some of the ‘crystallographers’ who dramatically (Monash University, Australia) presented the protein-induced improved the performance of the mathematical tools originally membrane remodeling by D13, the scaffolding protein of proposed were not bona fide crystallographers but rather vaccinia virus. mathematicians such as Gerard Bricogne or physicists like R.A. These lectures were followed by the impressive work of José Crowther, who originally proposed the Fast Rotation Function R. Castón and collaborators (Group of Electron Microscopy expansion in terms of spherical harmonics in 1971. In this note of Autonomous University in Madrid, Spain) on the near I would like to highlight one of them, Jorge Navaza, for several atomic resolution (~ 4 Å) structure of the virus attacking the reasons. First and foremost are the impact that his contributions to fungus Penicillium chrysogenum (PcV), a fungal dsRNA crystallography and its younger sister (i.e., electron microscopy) virus. The mechanical and dynamical properties of the vault have had in the two fields separately, and the resulting synergy ribonucleoprotein particle were presented by Nuria Verdaguer that has ensued in the past decade. Second is the professional (IBMB-CSIC, Barcelona, Spain). This aggregate is a massive respect and personal friendship that Jorge has always inspired in ‘vault-like’ structure composed of two identical subunits of 39 the narrator. Finally, I wish to mark the momentous occasion of a copies each of the component protein vault protein (MVP). modest homage that friends and colleagues of Jorge offered him Eleanor Dodson eloquently presented the importance and on the occasion of his retirement from his latest research position impact that the first release of AMoRE had as a part of the CCP4 at the laboratory of Structural Biology (IBS) in Grenoble, France. release in 1994. The vastly improved mathematical procedures The meeting honoring him on his retirement was a unique and the distinct introduction of automation within the suite gathering of early students, colleagues, collaborators and friends of programs facilitated enormously the program performance of Jorge and his spouse (Alda) and his son Rafael, in the Basque and effectiveness to solve difficult structures by Molecular town of Getxo in the outskirts of Bilbao, Spain, on October Replacement methods. 3-4, 2013. The meeting was entitled On the Frontier between Eleanor's presentation was followed by spirited and often Cryo-EM and Protein Crystallography and was organized by hilarious presentations by two of Jorge’s most brilliant students Diego Guérin, Ignacio Fita, Pedro Alzari, José R. Castón and Leandro F. Strozi (Grenoble, France) and Stefano Trapani

21 Notes of a Protein Crystallographer ACA Winter 2013 Structure Matters

(Montpellier, France) who played an important role in the early DNA elements. Dino’s concluding remarks impressed upon the publications related to the mathematical improvements of AMoRe. audience the extraordinary impact of Jorge Navaza’s work on the Xavier Gomis-Rüth presented the spectacular results structural biology community as judged by the number of citations of applying these methods to the intricate structure of the (~5,000 for a single paper) present in the literature. An emotional a2-macroglobulins later in the program. applause concluded the sessions of the meeting honoring this ‘craftsman’ of the mathematics behind the implementation of The emotional highlight of the meeting was in the late afternoon the Molecular Replacement method and the calculation of the of October 3 after the first technical sessions. Briefly introduced Fast Rotation Function. by the narrator describing Jorge’s flirtation with Structure-Based Drug Design, Jorge presented a retrospective of his work on crystallography starting from the core of physicist friends at the University of La Plata in Argentina: E. Castellano, Alberto Podjarny, Abelardo Silva and the younger Pedro Alzari. Pedro followed with a series of photos of the younger Navaza and the group and soon thereafter appeared the surprise of the evening. A Basque dancer-player (‘Dantzari-Txistulari’) pair appeared in the room to perform a symbolic Basque dance named ‘Aurresku’ in homage to Jorge. This is a unique intricate dance based on the 5/8 meter. At the conclusion, Jorge was presented with a silver- decorated walking stick (or ‘makila’) as a sign of respect from his friends and peers.

Collage of the location of the ‘golden spike’ at the base of the Lutetian stage (Eocene) in the Gorrondatxe beach, near Getxo where the meeting took place. There were many touristic temptations to pique the curiosity Left to right:. Pedro Alzari, Jorge Navaza, Diego Guérin, of the attendees of the meeting, from the world-renowned Alda Navaza, José R. Castón, Ignacio Fita (behind), Cele Guggenheim Museum at the center of Bilbao to the magnificent Abad-Zapatero (Courtesy of A. Podjarni).. vistas of the beaches and cliffs in the seashore. For the Geology enthusiasts, there was a special treat. The seashore of the Atlantic The next day the first presentations highlighted computational Coast of Spain where the Basque country is located, from Bizkaia developments related to structure determination. Abelardo Silva to Bayonne in France, is a treasure trove of remarkable formations (Advanced Molecular Sciences, USA) discussed his efforts that serve as reference points for the stratigraphy of the various to revisit and improve the issue of parameters describing the epochs of Earth's history. Just a few kilometers away from the molecular geometry, and Garib Murshudov (MRC, Cambridge, meeting venue, there is a recent (Feb. 2012) ‘golden spike’ placed UK) discussed his efforts to improve the refinement of structures by the International Union of Geology Scientists at the Aizkorri at medium to low resolution. beach to mark the base of the ‘Lutetian‘ stage of the Eocene These lectures were followed by another series of structural Epoch dated approximately 48 millions years ago. results. Alberto Podjarny (IGBMC, Strasbourg, France) Cele Abad Zapatero presented his results of neutron diffraction combined with subatomic resolution x-ray diffraction (<1 Å resolution) in two systems: human aldose reductase (h-AR) and the antifreeze proteins (AFD) of artic fish. Philippe Dumas (University of Strasbourg, France) presented an intriguing lecture on the use of the classical Clayperon-Clausius Equation (CCE) and a generalized form (GCCE) to physical phenomena ranging from thermal regulation in biological systems to black holes. Vicente Rubio (IBV-CSIC, Valencia, Spain) presented his twenty-year journey studying enzymes of the urea cycle in humans in collaboration with Ignacio Fita (IBMC, Barcelona, Spain). The meeting closed with the presentation by Dino Moras of the work of his group on the structure of nuclear hormone receptors and its regulation via DNA transcription, combining SAXS, SANS and FRET to establish the architecture of heterodimers bound to

22 ACA Election Results for 2014 ACA Winter 2013 Structure Matters

first ‘A’ in ACA includes North, Central Chris Cahill ACA Election Results and South America and accordingly, we Vice-President should make sure we are doing our best to Council Officers be inclusive and supportive. Further, my 13 years in Washington, DC have made Vice President me keenly aware of how intricately linked Chris Cahill science and policy have become. How policy influences science and vice-versa Canadian Representative is not only fascinating, but is also often Mike James grossly misunderstood from within the respective camps. My own interests in this Standing Committees arena have led to a recent promotion to Full Professor with a secondary appointment in Communications the Elliot School of International Affairs Ilia Guzei at GW. This appointment speaks to an emerging awareness of the global impact of Continuing Education our science and specifically the disconnect Professor of Chemistry and International Edward Collins between technical and non-technical Affairs, Department of Chemistry, communities. I see opportunities for The George Washington University, Data and Standards organizations like the ACA to participate Washington, DC 20052. Peter Müller in outreach to the policy community, who Statement: I am looking forward. to (believe it or not) are hungry for education SIGS serving the community that has become and technical enlightenment. The ACA my scientific home. I have held several membership is full of dynamic and Biological Macromolecules positions within the community including articulate scientists and, as a consequence, Chair-elect: Susan Buchanan membership on the ACA Continuing I would like to see us take on a greater Secretary: Blaine Moors Education Committee and on the USNCCr. role and engage the policy community in General Interest I have also served as Program Chair for interactions beyond our typical forums Chair-elect: Stacey Smith the 2011 ACA Meeting in New Orleans. As and ‘comfort zones.’ Returning to the Industrial such, I have worked closely with Council local level, I hope to be able to chip away Chair-elect: Peter Wood in the past and have a sound appreciation at the divide between the small-molecule Secretary: Mark Olivera for what the position of Vice President and macromolecular communities within Materials Science entails. Moreover, this comes at a time in the ACA. While this is certainly not a Chair-elect: Simon Billinge my career where I am able to give back to lethal compartmentalization, anyone Neutron Scattering an organization that has provided me with reading this is likely aware of the minimal Chair-elect: Anna Llobet invaluable inspiration and support over the overlap. Looking back at a number of Powder Diffraction years. Having established a sustainable and ACA meetings, opportunities to have both Chair-elect: Craig Brown well-funded research program, I am excited camps in the same room at the same time Service Crystallography by the prospect of a leadership position often emerged around symposia based Chair-elect: Bruce Noll where I can leverage my experiences thus on education, best practices, and diverse Secretary: Stacey Smith far to help guide and shape an organization keynote speakers. It is definitely not the Small Angle Scattering about which I am passionate. One of the VP’s job to take over a meeting program, Chair-elect: Shuo Qian more intriguing aspects of the VP position but I would certainly be supportive Secretary: Angela Criswell of ACA is that this organization is vibrant of events targeting both communities At-Large: Thomas Weiss and thriving. This might prompt an eye roll simultaneously. Moreover, our common Small Molecules or two from some readers, but think about interests in the development, support and Chair-elect: Christine Beavers it: here is a relatively lean organization use of national facilities can provide even Secretary: Louise Dawe dedicated to its members and that operates more of a forum for working together across Synchrotron Radiation on their input and service. This is not disciplines not only at meetings, but year- Chair-elect: Marian Szebenyi typical for a number of other scientific round. I am honored to have been elected to Young Scientist organizations. While on Council it is serve as the next Vice President of the ACA. Chair-elect: George Lountos my intent to enhance an already strong This is an intellectually rich organization foundation and explore opportunities for with a sound infrastructure. Consequently, Name Change improvement. With respect to the latter, opportunities for enhancement (as opposed Synchrotron SIG is now I see opportunities (and challenges!) to repair) are all the more intriguing. Light Source SIG for broadening participation across the Americas. We need to remember that the

23 ACA Election Results for 2014 ACA Winter 2013 Structure Matters

Michael James members of the ACA, whether our interests times to rationalize my failure to pay annual Canadian Representative are in mineralogy, chemistry, structural dues, I don’t think overall that these are biology, diffraction physics, or instrument good reasons. If one looks at the programs

development. The ACA provides for all of of the past few ACA meetings, I am sure these disciplines and brings together the that you will find topics into which your best people to pass their knowledge and interests fit well. In addition, we all employ experience on to the younger generation of similar crystallographic techniques and to crystallographers. I still have a lot of energy attend a meeting where these techniques to tackle new projects that are and will be of are discussed is of paramount importance. importance to Canadian crystallographers. Where else could you hear about the Speaking of Canadian crystallographers I developments in serial femtosecond was surprised, and amazed, to learn that diffraction experiments? John Spence only 50% of us are members of the ACA. treated those of us who attended the 2012 Why is that? One possible reason may Boston ACA meeting to the future of Distinguished University Professor, be that our efforts in meeting attendance crystallography in his acceptance speech Department of Biochemistry, University are focused on the specialties we have for the Buerger Award. The instrument of Alberta, Edmonton, Alberta. chosen in crystallography. By this I manufacturers are all in attendance at these Statement: I have been a member of mean those of us who specialize in the meetings and ready to discuss the next best the ACA, on and off, since my time as a structural biology of membrane proteins thing for data collection since photographic graduate student working for my Master’s attend those meetings that are geared film! (Just kidding.) Collectively we degree at the University of Manitoba specifically for that sub-discipline. Or if we benefit a great deal by being members of (1963). The first meeting that I attended are mineralogists, we attend those geology the ACA, and I plan to strongly urge all was in Minneapolis in 1968. Over the years meetings to discuss our discoveries of new of my Canadian colleagues to renew their I have realized just how beneficial it is for minerals. While I can understand these ACA memberships. us Canadians to have the opportunity to be reasons and even perhaps used them at

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24 ACA Winter 2013 ACA Election Results for 2014 Structure Matters

Ilia Guzei Edward J Collins Peter Muller Communications Committee Continuing Education Data, Standards & Computing

Chemistry Department, University of Wisconsin-Madison, Madison, WI. Statement: As IYCr 2014 is approaching, Director X-Ray Diffraction Facility, MIT, I believe this Committe provides us with Cambridge, MA. a unique opportunity to reiterate to the The University of North Carolina at general public and scientific community Chapel Hill, Department of Microbiology .Statement: Serving the crystallographic the significance of crystallography, the and Immunology, Chapel Hill, NC. community through the ACA SIGs and committees is important to me. As a role it has played in scientific discoveries Statement: It is critical to provide Co-Editor of Acta Cryst. and as a reviewer and everyday life, and the importance quality resources to both novice and for many other journals, I have been of teaching the graduate and especially experienced crystallographers. I have seen involved in discussions about which data undergraduate students symmetry and an alarming trend on NIH study sections should be submitted to whom at what crystallography. My professional pursuits demonstrating that protein crystallography, time and in which format. As a member are a good match for this committee’s like small-molecule crystallography not of this committee it will be interesting activities. As a contributor to Reflexions too long ago, has been relegated to a to experience similar discussions from and co-editor of Acta Cryst. Section necessary, but routine technique. We must a different perspective. I was part of C, I have experience with writing continue to educate all of our people that a group working on a white paper on and evaluating scientific manuscripts, they are valuable voices to the greater data safety and archiving to ensure the which goes along with the committee’s scientific community. Everyone values the availability of current diffraction data for coordination of ACA publications and information we provide, but they appear not future generations. Among other things, preparation of reviews of crystallographic to understand the real problems associated we discussed a CIF-like open format for research. I enjoy organizing meetings with our scientific discipline. I have a raw diffraction data where the header of and workshops and have been the ACA long-standing interest in crystallographic every image would explain exactly how meeting Poster Chair three times; thus, education. I am the course director for a the data should be interpreted. This would helping with the annual ACA meetings macromolecular crystallography course at allow for the integration of the data even and press conferences would be second UNC. I have been involved in “education” hundreds of years from now when our nature to me. As an amateur photographer centric sessions at ACA meetings for beautiful methods and programs may I possess skills in videotaping, an activity the past seven years. Andy Torelli, Peter only be of historical interest. Having all that is now being taken seriously at our Horton and I have put together a website this information properly included in annual meetings when recording historical that has images that may be used for data the raw data files could make it possible and plenary lectures is necessary. As a processing and phasing. These datasets to understand what “a frame” is even if US IUPAC Young Observer at the 2013 have common pathologies that can be used diffractometers are largely unknown when IUPAC Congress in Istanbul I was excited to learn how to either avoid or work around the files are discovered. This is comparable to represent the US as a crystallographer. these pathologies. What is particularly to Adobe’s digital negative (DNG) format There are many ideas about coordinating valuable is that the software developers for digital photo-cameras (which are not IUCr, ACA, and IUPAC activities, one were gracious enough to provide tutorials so different from modern area detectors). of which – crystallographic education in for how they thought data processing and DNG is, “a publicly available archival undergraduate colleges – is particularly refinement should work. This approach has format for the raw files generated by appealing. I will actively work with received excellent feedback, but should be digital cameras. By addressing the lack of the other members of this Committee expanded to include small-angle and small- an open standard for the raw files created and with these three organizations to molecule data so that a larger community by individual camera models, DNG helps disseminate information about the role can be served. I plan to work closely with ensure that photographers will be able that crystallography plays in our lives and the Communications Committee to make to access their files in the future.” This why it is important to continue funding resources such as this readily available to Committee should push for effort towards fundamental and applied science. better serve our entire constituency. preservation of crystallographic data.

25 Smart App Adverts US Update_Layout 1 1/22/13 10:19 AM Page 4 ACA Winter 2013 Puzzle Corner Structure Matters PUZZLE CORNER The solution to the fall issue’s DISORDERED puzzle is shown, along with a new DISORDERED puzzle. Which Apps Periodic Table of Crystallographers To commemorate IYCr14, Joe Reibenspies, with suggestions from many others, constructed the Periodic Table of will YOU Crystallographers on the facing page. An electronic version, which can be zoomed to see the individual pictures at higher resolution, can be seen at: xray.tamu.edu/ptable. How many can Choose? you identify? Why is each associated with that particular element? The solution will appear in the spring issue. Crystallographers in pictures identified In the fall issue, some names were missing from captions of photos taken at the Hawaii meeting. Readers have provided identities of some of these. The “??” person in the banquet picture at the bottom of page 37 is Ranjit Deka, Dept. of Microbiology, UT Southwestern Medical Center, Dallas. At bottom right on page

51 is Erica Ollman Saphire, Dept. of Immunology and Microbial LCP nL Science, Scripps Research Inst. (Thanks to Dirk Zajonc) LCP Dispensing Frank Fronzcek. Nano-litre Dispenser

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26 ACA Winter 2013 Puzzle Corner Structure Matters

27 ACA Winter 2013 ACA 2013 Travel Award Recipients Structure Matters

The following notes were own project from speakers close written by recipients of travel to my own age, but I witnessed grants to attend the ACA substantial feedback from the meeting in Hawaii (2013). more experienced researchers in Recipients were asked to the audience. Because I work comment on their personal on macromolecules I was also exeriences at the meeting: the venue, the events for young pleased that there were more scientists, the overall program biological delegates at ACA and their own presentation. 2013 compared to a typical They all were very grateful BCA meeting. for the awards, and for many Some talks were really Colleen Lopez attendance would not have interesting, especially the ones a one-hour experiential been possible without the covering the early history of lesson on crystallization and support. These 'kids' are Maike Bublitz th crystallography that were very diffraction to 5 graders in the the future of our science - This meeting, my first at useful for a relatively young San Marcos School District. please keep this in mind and ACA, was an exceptional The lesson was based on contribute generously to the crystallographer like myself. experience for me. I had Since such talks are not research the California core science ACA student travel fund. attended other international standards for 5th graders as based, therefore I don’t expect meetings before so there were the speakers would be worried stipulated by the California many familiar faces, which State Board of Education about putting the talk online created a very good networking so why not archive them for environment. The program I am incredibly passionate viewing online? (Editors note: was almost overwhelmingly about my work and found the that is exactly what we are diverse, giving me the experience of sharing it with planning to do – see page 9) opportunity to get a glimpse a room full of professionals I did notice that in some into many research fields with similar interests very cases the video/audio systems beyond my own. I particularly rewarding. Many of the were not optimal. I wish the appreciated the Career Odyssey attendees offered ideas on how projectors were a little larger. I Panel discussion. Many of the I could improve my project understand the limitations that presentations (both lectures and find ways to share the come with a conference held and posters) were closely concept with other individuals in a hotel, as opposed to BCA related to my research on the and school districts across meetings where some talks are crystallography of membrane the country. I spent time Soshichiro Nagano held in large lecture theaters of proteins and the use of XFEL walking around during the Hawaii was my first universities. radiation. Being able to interact poster sessions and thoroughly ACA meeting. I very much enjoyed talking to all the other Hawaii was an exciting place, with the scientists working at appreciated the diversity of aspiring students like myself. but I feel that the hotel was the leading edge of my research the people who attended. By It was also very interesting expensive. I guess people like field was of great value to me. diversity, not just in terms of to meet and listen to some of me who pay their own way and/ Hawaii is of course an the topics, but also from the the most brilliant minds in the or rely on grants may be rare, amazing location, which made standpoint of the speakers. field. I was very fortunate to but I wish more wallet-friendly the experience even more For example, in the Reviewer actually meet some of them and locations could be chosen. That special. Being lucky enough Practices session, talks were learn from their experiences. being said, the travel grant was to win a free surfing lesson – given by those who review very generous, but I wish the sponsored by Rigaku – was The conference itself was the papers and that gave me a method of payment could be another once-in-a-lifetime incredible, but if I had to give chance to see the situation from made more flexible. It was not experience I will never forget. one suggestion for further a different perspective than the easy to cash the check outside I hope I will be able to attend improvement I would suggest one I have as an author. the US. Even by late August I next year’s conference in considering ways to increase The meeting also gave me a had not managed to cash the Albuquerque. the undergraduate student chance to speak to renowned check, and this impacted my participation. Attending conferences like the ACA as an crystallographers, as well finances so much that I really I am a graduate student at Cal undergraduate student is a great as freely interact with the struggled for several weeks. State University San Marcos exhibitors. For me it was educational experience. Such Overall, the meeting provided in San Diego, California. My particularly encouraging to see conferences allow students an excellent opportunity to experience with the ACA the speakers at various levels in to practice their presentation exchange ideas and I would conference was amazing. I most their careers. Not only could I skills and provide them a recommend attending to other enjoyed the opportunity to give obtain several new ideas for my forum to meet experts in the young crystallographers. a lecture on my work presenting

28 ACA Winter 2013 Postgrad.AIP.org Structure Matters

29 ACA Winter 2013 ACA 2013 Travel Award Recipients Structure Matters field, and in this way they will and there are important sessions, depending on interests, undoubtedly receive advice intellectual property, regulatory had to stand in the back, on both their education and and efficacy implications if which was uncomfortable. It potential future career paths. one is able to discover new would perhaps be good to take While I am not currently a compositions of matter for active the “more general interest” member of any professional pharmaceutical ingredients presentations into consideration scientific society, my positive (APIs). Generally I found my in order to avoid as much as experience in Hawaii has research to be well received, and possible this inconvenience in motivated me to seek such there was interest in my results. future meetings. I realize that opportunities in the future. As I also had the opportunity to organizing the sessions is a lot my studies progress, I also see view other students’ posters of work, however, rethinking myself joining such societies and discuss their research the location of sessions would to keep abreast of the many with them. I hope that I asked be an easy improvement. Also, advancements in my field of useful questions. I also found the layout of the poster boards interest. the exhibitors interesting, not hindered access to the middle- only for the new technology alley posters (when the sessions Agnesa Shala that they presented, but also for were crowded). Some posters and thanks to the travel grant highlighting the range of jobs remained inaccessible. and my supervisor I was able available in science. I have been a member of the to. The highlight of the meeting BCA (British Crystallographic for me is always the poster Association), and this year I sessions, where whether you applied for the first time to are the presenter or the spectator the ACA. Choices have to you can get overwhelmed be made each year depending with useful information. The on the conferences we plan Ghazala Sadiq beautiful setting of Hawaii to attend because, for a post- helped make the meeting an I was able to to network with doctoral fellow in the present even more amazing experience. industrialists and academics economical context, it is I will continue being a member and by talking about my work difficult to justify attendance to of the ACA community where I gained insight into a problem many different crystallography the possibility of learning from I am currently encountering based conferences during the your peers is never ending. with ‘crystal twinning’. I same year. particularly enjoyed the I would like to continue my sessions on Materials ACA membership, since as Discovery, Complementary Maxime Cuypers a professional I have a need Methods in Crystals and in I have completed my first post for up-to-date information Solution and Contemporary doc and am currently looking and knowledge. I believe it is Crystal Engineering as they for employment in biophysics crucial to remain well informed involved the discovery of new with new perspectives. I about new developments and functional materials. enjoyed the overall mood of the discoveries in research and that I presented a poster entitled entire meeting. The discussions societies can play a great role Concerning the crystal were always pleasant and in this regard. chemistry and enantiomer constructive. The diversity separation of TAK allowing of topics covered often made I have been a member of the me to discuss my work with my it difficult to choose which ACA since 2008 and previously peers, generate new ideas and session to attend. I did notice attended the meetings in Toronto answer many questions that Hilary Stevenson that the attendance of sessions and Boston. As I am studying For me, one of the best parts had not previously occurred of presentations of specific crystallography the ACA of the ACA meeting was having to me. I had a number of subjects of biophysics (i.e. meetings are the ideal places the opportunity to present discussions about the objective neutron based presentations) for me to meet people and to a talk in the Femtosecond of my project and whether that took place in large rooms learn new tricks, techniques and X-ray Pulses: Biological using additives to control the was significantly lower than information on macromolecular Applications session. This enantiomeric outcome was that of broader, more general crystallography. It was very gave me the opportunity both feasible. Pharmaceuticals are interest presentations that important for me to attend the to speak about our new method perhaps the most valuable were occurring in smaller meeting this year as it is the and also to obtain interesting materials known to mankind, rooms. Many of those switching final year of my PhD studies, and engaging feedback from

30 ACA Winter 2013 ACA 2013 Travel Award Recipients Structure Matters the audience. Additionally, skills I had gained at the Protein Crystal Detection and I think even more workshops the presentation paved the way CSD workshop earlier in the Crystal Quality Assessment in should be organized in the for several other interesting meeting and it reinforced the Complementary Methods future, as they provide a great conversations with scientists I how useful the CSD software in Crystals and in Solution opportunity to get first-hand wouldn’t have otherwise met. is to individuals who either session. My talk focused on knowledge about the tools A minor suggestion for the design new systems, run crystal new developments in nonlinear available in crystallography. I future would be to facilitate structure comparisons, or do optics for sensitively detecting appreciated the vendor exhibits, communication between fragment searches. small protein crystals, as well as they let me get up to date on as methods to determine the the newest equipment on the graduate students before My ‘favorite’ talk was by quality of a crystal. I feel that market. I enjoyed the Career the conference. That way, Aurora Cruz-Cabeza, who my talk went well, and I received Odyssey Panel and the YSSIG students could coordinate worked with Joel Bernstein on a question from the audience at Mixer. It was a great idea to events and activities. I make conformational polymorphism. the end. give students the opportunity to this suggestion because several Polymorphism is of particular hear from scientists following students expressed regret that importance to my PhD as the Not only was Waikiki different career pathways: they didn’t better plan to take small organic molecule on beautiful, but the conference both in academia and industry. advantage of what Honolulu which I have been working on rooms at the hotel were laid out Young scientists like me, who had to offer. is a dimorphic enantiotropic intuitively and provided ample are taking our first steps into I do plan on maintaining system - not to mention the space for the talks. I also liked the field, know that we should my membership in ACA. The implications of polymorphism the diversity of topics presented. get to know more experienced connections and opportunities on the development of stable My only suggestion is to have scientists, but we are often shy I have made through the ACA active pharmaceuticals in clocks or timers available in or simply do not know whom have been invaluable, and I industry. Cruz-Cabeza's talk all of the rooms, to ensure that to approach to get answers to hope to continue them. described the calculations there is time at the end of the our questions. I think more that led to the development presentations for questions and panels of this type should be of a general set of rules that further discussion. organized, as they make it could be used to classify any I am currently a member much easier to learn about molecule. This was particularly of ACS (American Chemical our possibilities, and about rewarding, as I was able to Society), SAS (Society for the different ways to achieve follow up my interest in her Applied Spectroscopy) and our goals. It was a privilege to work and discuss it further by ACA. I plan on continuing my present a talk on my research attending another conference membership in ACA. among so many distinguished in Oxford later on in August, crystallographers, and I where she was also presenting. Rachel Sullivan think more students should I thought the conference be given that opportunity. As a first time attendee could have been improved if Being approached by other at an ACA meeting since there were more talks on small scientists, even days after my becoming a member more molecules with less emphasis presentation, was extremely than 8 months ago, I was on proteins. nice and rewarding, and it pleasantly surprised at how assured me that the work I’m many research areas were being doing is important. I look covered.The posters and talks forward to attending ACA covered areas from materials meetings in the future. for a sustainable future, metal- organic frameworks, dynamic I really enjoyed meeting and flexible structures in different people and talking biomolecules, to structural to them about my research. enzymology and contemporary Karolina Majorek I also appreciated the poster crystal engineering. I am a new ACA member and sessions and the one on one The contemporary crystal this was my first meeting. I really conversations. I currently engineering session had several enjoyed the great diversity of belong to Sigma Xi, ACS, and talks relevant to my PhD, Emma DeWalt the program, the informative ACA, and I plan to continue in talks, poster presentations, and all three. including co-crystal design I gave an oral presentation the wonderful location. I also using the CSD by Peter Wood. at the meeting that was My research consists of attended the CSD workshop, This talk was particularly titled:Polarization-Resolved work done on Pt complexes which will definitely help me complementary to the new Nonlinear Optical Imaging for that change structurally upon make the most of the database.

31 ACA 2013 Travel Award Recipients ACA Winter 2013 Structure Matters

Aurora Cruz-Cabeza I really enjoyed the GSAS-II Amie Norton Yong-Liang Jiang workshop. It was a great Tianjun Sun changes in environment. For way to learn new things and my own research. In addition, example, the complexes I interact more closely with other University. This was my I also learned new techniques work with are vapochromic meeting participants. I would second ACA meeting, and for structure determination and so that when exposed to vapor, recommend the workshops to I had a fantastic experience. validation, neutron scattering, they change color which in future students and postdocs. There were many interesting and femtosecond x-ray pulses. turn correlates to changes in They are all nicely organized sessions, and some were quite As a first-year postdoc, I structure. I use single crystal and cover a wide range of eye-opening for me. I learned am not a member of any x-ray diffraction to determine topics. about future directions for professional scientific society the changes in structure. protein crystallography. Many but I think being an ACA I presented my work on people came to my poster and member would be good for my When presenting my poster conformational polymorphism on a Pt complex, I enjoyed gave me a lot of good ideas, professional growth. I would as part of the Etter Early which I will try in the future. like to see the ACA provide getting to talk about the Career Award Symposium. phase change that was going There were also very good more opportunities for young and I received lots of nice and social activities for younger scientists and hope that the on in my system. I learned a useful feedback. lot about phase changes and attendees where I got the ACA family will become better about comparing polymorphs. My favorite sessions of the chance to know students from and better! One thing I learned was that meeting were Contemporary all over the world as well as mercury has a comparison Crystal Engineering and From experts in the field. Of course, function in order, to look at Knowledge to Design: Data the location was perfect – it two polymorphs. Mining in Materials Chemistry. was my first trip to Hawaii .I especially enjoyed the very and I am looking forward to The feedback I received nice mixture of industrial and attending more ACA meetings from the poster prize judges, academic contributors in the in the future. my peers and other attendees latter and the wide variety of I am not currently a member was very positive. I gained talks in the former. a new appreciation for of any professional scientific crystallography from listening To end a nice meeting, society, but I am interested in to talks on the unique work I guessed the number of membership in ACA as I hope being done in the field. I also jellybeans in the ALS water it can help me get to know enjoyed being able to share bottle, which I was then able more about the community of and trade ideas. to take home with me! crystallographers. The location was beautiful I am a postdoc at the Attending the meeting Sonia G. Thangavelu but also very expensive. I University of Amsterdam, the in Hawaii was an amazing suggest arranging the meetings I really liked the diversity Netherlands. I am interested experience for me - the beautiful in more affordable locations in of talks, ranging from small in understanding the organic scenery, cool structures and order to adapt to the current molecules to proteins. Since solid-state using a combination new techniques impressed me lack of funding. we predominately characterize of database analysis tools, deeply. I was pleased to see so small molecules and MOFs computational chemistry and I am a member of the ACA many top scientists giving talks. using x-ray crystallography, experimentation. I am currently and plan to continue my Some of the sessions I liked it was refreshing to hear talks studying topics such as membership. best were Membrane Protein outside of our respective field. conformational polymorphism Scattering and Host Pathogen I am a PhD student in Another event that I really and tautomerism in molecular Interactions because they were Peter Davies' lab at Queen’s enjoyed was the social mixer crystals. the closest symposia related to for young scientists. It was a

ACA Winter 2013 ACA 2013 Travel Award Recipients Structure Matters great networking opportunity events just like that if possible not only as a way to meet (e.g. a short trip to a local tourist other graduate students but attraction). also to engage with established professors. I think it would improve future meetings to encourage the participation of more young scientists to come to the planning meetings. It is quite frustrating when students complain about certain issues (such as research funding/ career options) and then do not Andrew Cairns attend the planning meeting to outside this, and everything express their opinions. We need Christina Zimanyi in-between! My work to better market the YSSIG Giving a talk about my explores the structure-property at the meetings, perhaps by exciting structures was a great relationship in materials, and in having more sessions focused experience. I really enjoyed the Shane Caldwell particular how disorder affects on young researchers. I am a award talks by Tom Koetzle physical properties. I was able member of ACA (application This was my first ACA meeting and Alex McPherson and to see some very interesting currently in progress) and also and what a venue! I was glad George Phillips’ address at the talks throughout this meeting a member of ACS. to have the opportunity to take banquet. As a relatively young related to this—from PDF part in such a large assembly crystallographer, it’s great to studies of nanostructured of multidisciplinary expertise have such an accessible way materials to new advances from around the world. I to learn the history of my field. in high-pressure neutron appreciated the opportunity to My favorite part of this diffraction. rub shoulders with the greats meeting was the mix of I enjoyed very much the of crystallography as well as talks, methods development, Etter Early Career Award to meet many of my peers, applications, and basic science. Symposium and the YSSIG who work on such similar, However, often these sessions Mixer. One idea (imported and yet also diverse, research overlapped, and that leads from the BCA and ECM) might problems. Many talks and straight to my least favorite Shuaiqi Guo be to combine this sympoisum, poster presentations were very part of the meeting, which the mixer, and a poster session I am a graduate student compelling, especially all of the was the number of interesting into a separate event before studying the structure/function excellent research in structural sessions that overlap. I had to the main conference, or early of antifreeze proteins in microbiology and immunology. miss a few talks due to double on in the proceedings, so as Peter Davies' lab at Queens During my poster presentation booking. I definitely plan to to encourage discussion and University. I had a great time I received great feedback, continue my ACA membership, interaction between early at the meeting. It was an eye especially some excellent mainly to attend the annual stage researchers who might opening experience and a suggestions on how to better meeting. This meeting was not know each other. I belong chance for me to see cutting handle small-angle scattering great for networking because to the ACA, the ACS and the edge research from all over data as well as suggestions attendees from both academia BCA and plan to continue in the world, and an excellent about other experiments I can and industry were friendly and all three. opportunity for me as well, to conduct with my system. What willing to talk about their work. meet with experts and my peers I liked best about the meeting I hope to return next year and The ACA meeting was in the field of crystallography. was the friendly atmosphere, be more involved in the YSSIG. great partly because of the I was also very fortunate to be the amazing ACA staff, and the venue, but mostly for the selected as a Pauling Poster location. I would have like to For me the two most enjoyable scientific program. I had an Prize winner. This award added see more coffee, and the AV/ aspects of the meeting were opportunity to expand my to my overall experience, and acoustics in the big room were being able to engage with the knowledge and interact with it will serve as a great incentive pretty rough. I am a member of American community, and various researchers as a first- for me to work harder in the the ACA and plan to continue their the diverse areas covered time attendee. My interactions future. as a member and look forward by the various sessions. As at the poster sessions were to my next meeting already! an early-stage researcher it interesting. I got feedback I think the young scientist was incredibly useful to learn mixer event was great. It would on my own research that about work in the immediate was very valuable to me. be nice to have a few more area of my own project, topics

ACA 2013 Travel Award Recipients ACA Winter 2013 Structure Matters

talks going on at the same time I would like to see more that seemed to be of interest. workshops, and summer Presenting a poster was also schools on theory and a great opportunity to discuss practice of macromolecular my research with other people crystallography. in the field and to get feedback from them. Of course, this year’s location in Honolulu was a very welcome chance to leave New England for a little while, and I enjoyed getting to see some of Hawaii while I was Ji Young Yoon there as well. Although this was my first year as a member Also visiting the exhibitors, of ACA, I plan to continue my I had the opportunity to ask membership. Robert Kirchdoerfer about their latest equipment and techniques. The event for I found the meeting to be an young scientists gave me a excellent forum to exchange ideas. The people who visited good opportunity to network Paul Musille with other people working in my poster were incredibly different areas. Above all, the This was my second ACA supportive in offering their SAXS workshop was very meeting, and I was honored to own experience with difficult useful to me. I was not familiar have the opportunity to present crystallization experiments, with that field, but I learned a my work to an international and I look forward to putting great deal about it through the group of scientists with broad their ideas into action. The workshop. I look forward to research interests. As this sessions discussing protein attending many more meetings . was my first visit to Hawaii, model quality will shape how it was also a great opportunity I prepare and validate my own to explore a new place. Like protein models and present my last experience at an ACA my work in the future. I also meeting, this meeting offered enjoyed the many updates Gyanendra Kumar a huge range of topics that on synchrotron beam line This was one of the best allowed me to both keep up with instrumentation and look meetings I have ever attended. research close to my field and forward to implementing these It was also nice that a lot of the to gain knowledge about more new tools during our next beam abstracts submitted by young distant fields. Additionally, the time. scientists were chosen for exhibit show was a great place I would have liked to have oral presentation. I personally to see all the newest technology seen more discussion on loved the sessions that focused and advances in techniques and protein sample preparation Oriana Fisher on advances in methods/ equipment. and crystallization during the techniques in macromolecular This both my first ACA As a young scientist the ACA sessions, to discover new ideas crystallography and structure meeting and the first opportunity offers great opportunities to for making and evaluating determination. I hope to see I’ve had to present my work at a both socialize and network samples for crystallization. more of these kinds of sessions conference. I was impressed by with other young scientists, at future ACA meetings. I am currently a postdoctoral the number of talks and by the senior researchers, and industry member of the ACA and look breadth of topics they covered. Halls in hotels are not built representatives. This remains forward to continuing my I liked being able to attend for lectures; the flat floor and one of my favorite parts of the membership. I strongly hope talks on topics closely related low ceiling makes it difficult for meeting. Very few other venues that the ACA will continue to to my own research, while also the audience sitting behind the offer field-specific social and support the development of having the opportunity to learn first two rows to see the slides. networking opportunities that young scientists and to educate about topics that were not as It may be a good idea to hold the are so varied and catered them in the best practices in familiar to me (including the meetings at convention centers towards young scientists. I crystallography. SAXS workshop). In fact, it or lecture hall complexes. hope to have many more was sometimes difficult to I am currently a member of opportunities to travel to and choose which session to attend, the ACA, the ACS and AAAS present my research at ACA as often there were multiple and plan to continue to belong. meetings!

36 ACA Winter 2013 ACA 2013 Travel Award Recipients Structure Matters

like a potential candidate for enabled participants to pick up challenges that exist in the me. The main reason is the topics of their interest. As I have world of crystallography. closeness of its focus to my only recently entered the field Also, this was the first time I research area. In terms of our of x-ray crystallography, the was given the opportunity to needs as young scholars, I knowledge I gained is definitely speak about my own research. think regional meetings and becoming an integrated part Although I was nervous, scientific workshops always of my everyday research. I found that the meeting serve us well in order to The positive impressions I attendees were relatively network and increase our experienced during the meeting unintimidating and friendly, knowledge about different will encourage me to further and I left the session with many subfields. The proceedings exploit the possibilities of constructive and encouraging from these meetings can career development through comments. I had a fantastic give the organizers useful ACA membership. Apart from time at the meeting and, while suggestions for upcoming extending my chemistry-related I am still very new to the ACA, conferences. Looking forward skills, meeting other people I look forward to exploring the Hande Öztürk to attending the ACA meeting with whom one can share many opportunities that go similar professional interests along with membership. I am very happy to have in 2014! is always an exciting benefit attended this year’s conference, of participation at an event which allowed me to meet with such as this, and it greatly many of the top scientists in contributed to my personal the XRD and crystallography development, especially in the fields. During the coffee breathtaking landscape and breaks I had a chance to talk beautiful surrounding of the to and question the authors of Hawaiian Islands. articles I have read, which was very helpful. In addition to the workshops and the oral sessions, the poster sessions were extensive as Jennifer Wierman well. I had the opportunity to Vjekoslav Strukil The meeting was a have an idea of the projects A few months ago, I was breakthrough for me. After that were being worked on very pleased and excited to find giving my talk on the by young scholars in my out that I had been awarded application of graphene field and to see future trends an ACA travel grant intended in crystallography, I had in crystallographic research to cover my expenses for my numerous chances to sit down going on in different parts of trip from Montreal, Canada with experts within the field to the world. One suggestion Michael Thompson to Hawaii. By actively taking dream and scheme about the I have concerns the poster In addition to being part in the Contemporary future of microcrystallography sessions: In my opinion, for in a beautiful location, the Crystal Engineering session and how graphene could such an impressive number meeting provided an excellent I was able to present parts of alter the protein-crystal data of attendees, we needed a opportunity to broaden my my postdoc research conducted collection set-up. The breaks bigger room for the poster understanding of the field in the Friscic group at McGill became indispensable to free- presentations. Also for future of crystallography. I always University and discuss the flowing creativity, problem meetings, it would be a good enjoy going to conferences and results among the assembled solving, and collaborative idea to categorize the posters hearing about developments group of established scientists. kickoffs. Projects with according to their topics and and research from my own field It was a unique opportunity to fellow graduate students, and place them accordingly so that (protein crystallography), but learn more about the cutting- beamline scientists, and even visitors can take advantage the ACA meeting was the first edge research in the broad field with industry materialized of the limited time most time I attended a meeting where of chemical crystallography over coffee and umbrella-laden efficiently. there were experts in other and also, more specifically, drinks. In short, I felt as if I crystallographic disciplines. Currently, I am not a member the advancements in sold-state were a part of the community, I enjoyed listening to some of any professional scientific chemistry and powder and and helping to advance research presentations that were outside society. I am starting to learn the small molecule diffraction. on a larger scale. And to add of my own field, giving me focus of different communities The scientific program was to this euphoria, you can’t a deeper appreciation for the in my field and ACA looks rather busy, but its diversity get a much better setting than and audience-oriented sessions breadth of techniques and

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ACA_Reflexions_8,5x11.indd 1 18.02.13 08:16 ACA 2013 Travel Award Recipients ACA Winter 2013 Structure Matters

Hawaii. While the beaches may check at a currency exchange Your way have held a level of distraction, office, which charged a rate gathering experts in the field of nearly 10%. In my country with pineapple drinks in hand the rate would be even higher. and a view of the ocean didn’t I think that it would be more slow progress. helpful if we could receive I wish I could have cloned assistance in a more direct myself and visited every way, such as the payment of interesting, yet overlapping, the hotel. session. My only suggestion I am not currently a member would be to make sure sessons of the ACA because, as a in similar areas of interest student, my financial resources don’t overlap. There were are limited, however, I intend several talks I missed due to to become a member soon. Kevin Gagnon a timing conflict. My goal together. I was very pleased Kate Helmich is to encourage more of my session on structure validation that I was selected for a an oral peers to attend the meetings was not only insightful, but a presentation. I met a number of in the future. In this way, I can great opportunity to hear from colleagues in my field who were pirate their notes from those some of the leaders in the field happy to make suggestions. As sessions! I belong to both in a more relaxed environment. a member of ACA, ACS, and the ACA and the Biophysical As a young crystallographer it APS, among others, I often Society and plan to continue was incredible to hear them talk find meetings oversized and my membership. about how the latest problems cumbersome. However, the in data analysis and validation ACA meeting being limited in are being solved. It is one thing size and in one hotel makes it to learn about the method in a easy to move from talk to talk classroom, and quite another to without having to miss things be in a room hearing how the you might be interested in. methods of tomorrow are being Evgehni Jucov One thing that I would change hashed out. Truly amazing! Without the travel grant, I is potentially providing a would not have been able to shuttle service if the student/ I don’t have any suggestions attend the meeting and visit one postdoc hotels are separated on how to improve the meeting of the most beautiful and unique from the main site. I was also as a whole, but one thing that places on Earth – Hawaii. The disappointed that there was might make it more beneficial meeting gave me an invaluable no Would you Publish This? for young scientists might experience to present my session; I really enjoyed the be to have more slots on the research, to communicate with discussions in that session last program, or even an entire other scientists, and to meet year. I am looking forward to session, devoted to student with some of the most famous next year and excited to see talks and to provide additional people in crystallography, such how the ACA is involved in opportunities for students to Brilliance your way: as Ilia Guzei, Allen Oliver, et the IYCr. present their work. The two al. The overall organization student lecture award talks I Nanostructure analysis Larissa Romanello Attending the meeting was of the lectures and poster attended were really great, and The things I liked most at an amazing opportunity and a sessions was very effective I would have really enjoyed the with SAXSpace the meeting were the financial fantastic experience! for all the participants, and I’m opportunity to hear from more support, the great themes of looking forward to being able I really enjoyed the poster of my peers in the field. the lectures that were very to attend the next Meeting in sessions, both presenting and I am currently a member of interesting and varied, and the 4 From fast and easy operations to Albuquerque. visiting with other researchers. the ACA and plan to continue ease in establishing contacts At the time of the meeting I felt full experimental flexibility … this in future years. with other researchers and This was my second ACA like I was in a bit of a rut with 4 From SAXS to WAXS to GI-SAXS analysis … students. meeting and, just as with the my own work. Talking with For me, the most useful and 4 From one beam line to multiple beam lines … However, the financial last, it was a great experience. fellow crystallographers and enjoyable part of the meeting 4 From isotropic samples to oriented materials … assistance for the trip was paid I attended the workshop on scientists gave me not only new was the BioSAS Workshop. by a check from a bank that GSAS-II and really benefitted perspectives on how to proceed Through this workshop I was does not exist in Hawaii so I had from the work Brian Toby and but also a renewed fervor for able to interact with many of … whatever your application, SAXSpace is ready at once. www.anton-paar.com great difficulty in cashing the Bob Von Dreele did putying it my project. Additionally, the the people who are leaders

ACA_Reflexions_8,5x11.indd 1 18.02.13 08:16 ACA Winter 2013 ACA 2013 Travel Award Recipients Structure Matters

Maria Karakasheva structural information alone. Dana Lord Alan Wong I also enjoyed the Structural Enzymology session. I was Matthew Parker bacterial systems related to travel grant covered part of able to learn more about in the biological small angle my own project. Furthermore, my flight and allowed me to I acquired some tips & tricks on present my latest research structures that are determined scattering field, providing me using x-ray crystallography with critical resources and difficult protein purifications on the structural biology of a as well as strategies for metalloprotease using x-ray and complementary methods. contacts for integrating SAS Career Odyssey improving crystallization, all crystallography. Attending The session into my science. Additionally, it was also helpful, especially is very helpful that the resources of which gave me new ideas the meeting also allowed me for my thesis. I also thoroughly to learn more about techniques for young scientists like me, used in the workshop, such as because it involved participants presentations and sample data enjoyed the events for young in the field of crystallography. scientist which helped me I especially enjoyed the who talked about the variety of sets, were made accessible to crystallography-related careers workshop attendees. I would meet a lot of new people and methods and development feel more comfortable at the talks that showcased the use and the opportunities currently like to see more formally available. organized opportunities for conference. I was the only of crystallography and related I liked the poster sessions a trainees to network among student from my university techniques in new fields of lot because people were able potential employers, including who attended, and I previously research. I also enjoyed the to communicate with each both academic and industrial had not known many people poster sessions, where I met other and share their opinions organizations. I am currently in the crystallography field. with individual scientists and about the topics that interested a member of the ACA, the I definitely want to pursue discussed their research. The them. This time of the day was American Heart Association structural biology for my 2013 ACA meeting was a definitely the best time for (AHA), the American Society post-doc, and the conference memorable experience, I will interacting and learning. for Biochemistry and Molecular provided an invaluable continue my membership with Biology (ASBMB), and the platform for me to network. the ACA and look forward to I do plan to continue my ACS. I plan to maintain my If I could suggest one change attending future meetings. membership in the ACA to improve the meeting it because I think this association membership with the ACA. Not only I did I learn plenty would be to avoid scheduling is a great part of the field I am of new, interesting information, This meeting was a series similar sessions during the interested in of firsts for me: my first same time block. For example, but I also got the chance to ACA meeting, my first time there were three sessions meet remarkable scientists. I am a postdoctoral scholar in Hawaii, and my first time that attracted my interest on As a young scientist who has in the Andrej Sali group, being invited to present my Sunday morning. However, just started learning about University of California, San own research at a conference. many of the talks ran over and the field of crystallography, I Francisco (UCSF). This was One of the things I enjoyed the times did not align with enjoyed every single talk and my second time attending the most was how much the other on-going sessions. poster. The Etter Early Career the ACA meeting, following I learned outside of x-ray Thus it was very difficult to Award Symposium was very my first one in New Orleans crystallography, in addition to visit multiple sessions during interesting to me and especially back in 2011. As was the case expanding my crystallographic one time block. All in all, the talk given by Aurora . back then, I really enjoyed knowledge. Despite it being a my experience with the ACA Cruz-Cabeza that gave me a interacting with lots of people technique based conference, has been extremely positive better understanding of what from various fields. Everyone I found many researchers and I plan on continuing my conformational polymorphism in the conference was quite in the same field of biology membership. is. She also included some open to share his or her ideas as me (antibiotic resistance/ really good information about and scientific progress in detail. tolerance), which allowed As I am in the middle whether conformational I got interesting feedback me to learn a lot about other of my graduate studies, the change can be identified using during my presentation which

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both fundamental basics and working on difficult targets. a computational researcher, practical applications of the While I did appreciate hearing hearing from great speakers SAXS experiments. Having from junior investigators, I like Tom Terwilliger and Paul this kind of workshop again would also have liked to have Emsley, who actively work on would be very helpful to any heard more talks by senior software that many of us use on people in the SAXS field. For scientists. I plan to continue a daily basis, was enlightening. last, everyone loves Hawaii and my involvement with ACA To my great surprise the SAXS it was another unforgettable in the medium to long-term sessions were pretty instructive treat and lots of fun to be in future. Keeping in touch with for a non-specialist like me. Honolulu! I am very much evolving concepts in x-ray I’m currently an ACA member Seung Joong Kim looking forward to next year. crystallography is extremely and will probably continue should be of great benefit in my important for conducting it for next year. The location cutting edge research. The was also delightful, providing future research. It was a great Thank you for considering ACA should continue to a relaxing environment after a honor to have direct discussions my work worthy of an award! inform its members of major day at the meeting. I strongly with the big names in the field My favorite part of the advances throughout the year encourage the ACA to keep while presenting my poster. meeting was being able to using various communication on the same track in terms of The poster sessions were learn about new developments media. organization, topic choices and well organized and covered in synchrotron radiation scientific quality. I would like many interesting topics; thus technologies, and particularly Jean-Philippe Julien thank the organizers, and the it was really fun to see all of those related to femtosecond The meeting was a Computational Tips & Tricks them and talk in person to x-ray nanocrystallography. This wonderful experience. The session chairs Louise Dawe and the authors. I thought that relatively new area of research session topics, from proteins Jason Mercer, for giving me the SAXS workshop was a is exciting and potentially to inorganic molecules were the opportunity to give a talk.. huge success and delivered a great tool for biochemists diverse and allowed attendees to never feel excluded. As Julien Jorda

Quality Tools for Crystallography

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42 ACA Winter 2013 Odds and Ends Structure Matters

What's on the Cover Nominations for 2015 The cover of the winter issue of RefleXionsreflects the cover ACA Awards: Nominations for the Warren, Buerger, and Etter of the first issue of the new ACA/AIPP (AIP Publishing) journal Early Career awards are due by May 1, 2014. Nominations for Structural Dynamics featuring the first paper to be published. ACA Fellows are due February 28, 2014. Ultrafast structural and electronic dynamics of the metallic ACA Offices and Committees: In the fall of 2014 we will phase in a layered manganite: L. Piazza1, C. Ma2, H. X. Yang2, elect a new Vice-President and one person to each of the ACA A. Mann1, Y. Zhou3, J. Q. Li2 and F. Carbone1 Struct. Dyn. 1, Standing Committees (Continuing Education, Communications, 014501 (2014); http://dx.doi.org/10.1063/1.4835116 and Data, Standards and Computing). Suggestions are due by 1 Laboratory for Ultrafast Microscopy and Electron Scattering, February 15, 2014. Members of the nominating committee are ICMP, Ecole Polytechnique Fédérale de Lausanne, CH-1015 George Phillips, Carrie Wilmot and Victor Young. Full details Lausanne, Switzerland, 2Beijing National Laboratory for describing the criteria for all ACA awards and offices can be Condensed Matter Physics, Institute of Physics, Chinese found on the website. Academy of Sciences, Beijing 100190, People’s Republic of 2014 Dues are Due: Please renew promptly and remember China, 3Department of Condensed Matter Physics, Brookhaven to support your favorite ACA Award Funds. NOTE: It is now National Laboratory, Upton, New York 11973, USA possible to renew online. Abstract: The transition between different states in manganites ACA website: www.AmerCrystalAssn.org. can be driven by various external stimuli. Controlling these Send all nomination suggestions to: [email protected] transitions with light opens the possibility to investigate the microscopic path through which they evolve. We performed femtosecond (fs) transmission electron microscopy on a bi-layered FYI: The AIP Bulletin of Science Policy News manganite to study its response to ultrafast photoexcitation. We show that a photoinduced temperature jump launches a pressure FYI summarizes science wave that provokes coherent oscillations of the lattice parameters, policy and budget developments detected via ultrafast electron diffraction. Their impact on the in Washington affecting the electronic structure are monitored via ultrafast electron energy physical science community. loss spectroscopy, revealing the dynamics of the different orbitals Summaries are issued two or in response to specific structural distortions. more times every week. FYI Cover legend: Electron diffraction pattern from an orbitally This Month is distributed on a monthly basis, briefly summarizing ordered bi-layered manganite, for different femtosecond laser major developments that were covered in more depth in FYI. pump powers. The different panels show the evolution of the Electronic subscriptions to FYI and FYI This Month are free; orbital stripes (visible as satellites of the Bragg diffraction they are provided by AIP as a service to the science community. peaks). A 90 degree rotation of the stripes is evidenced in the Subscribe at www.aip.org. bottom right pane. Some of the latest FYIs include: New Study on Student Performance in Math and Science: STEM education is seen as being directly associated with US Contributors to this Issue competitiveness and is closely tied to employment trends. Cele Abad Zapatero, Maike Bublitz, Chris Cahill, While many studies show student performances, the results of Majed Chergui, Abe Clearfield, Ed Collins, Aurora a recent study paint a picture of where US students place on an Cruz-Cabezo, Maxime Cuypers, Bridget D'Amelio, Paul international scale. Davie, Emma DeWalt, Graciela Diaz de Delgado, Joe National Science Board releases STEM Education Data Ferrara, Kevin Gagnon, Majed Gergui, Ilia Guzei, Kate and Trends: The National Science Board recently released two Helmich, Mike James, Yong-Liang Jiang, Julien Jordan, tools relevant to the biennial report, Science and Engineering Evgehni Jucov, Jean-Philippe Julien, Maria Karakasheva, Indicators (SEI). A website based on the SEI allows users to Seung Joong Kim, Robert Kirchdoerfer, Colleen Lopez, access data from the report related to student learning. The NSB also recently released another tool providing mobile access to Dana Lord, Karolina Majorek, Chris McMahon, Peter the SEI report, the Science and Engineering Indicators Digest, Müller, Soshichiro Nagano, Amie Norton, Allen Oliver, and two companion reports. Honde Ozurk, Matthew Parker, Chiara Pastore, Virginia Pett, Larissa Romanello, David Rose, Ghazala Sadiq, House Science Subcommittee Hearing on New DOE Office of Science Bill: A draft bill now being considered would authorize Amy Sarjeant, Agnesa Shala, Charlotte Stern, Cheryl spending levels for the DOE Office of Science. It is called the Stevens, Hilary Stevenson, Vjekoslav Strukid, Rachel Enabling Innovation for Science, Technology, and Energy in Sullivan, Tianjun Sun, Michael Thompson, Brian Toby, America Act or the EINSTEIN America Act. The bill would Bob VonDreele, Jennifer Wierman, Alan Wong provide program direction for basic energy sciences, advanced Cartoon on Page 22 from Nearing Zero by Hank Kim scientific computing research, high-energy physics, biological at www.lab-intio.com and environmental research, fusion energy science, and nuclear physics research.

43 ACA Winter 2013 ACA Corporate Members Structure Matters

Contributors to ACA Funds ACA Winter 2013 Structure Matters

2014 Award Winners

Etter Early Career Patterson Wood Borden Lacy John Helliwell Dan Rabinovich

The ACA grate- M. C. ETTER EARLY Mark Whitener Dale Tronrud Dale Tronrud fully acknowledges CAREER Carrie Wilmot Thomas R Webb Thomas R Webb contributors to the Victor Young Winnie Wong-Ng various award funds LATIN AMERICAN A. L. PATTERSON L. PAULING M. J. BUERGER INITIATIVE Bryan Chakoumakos William L Duax Frode Mo J Michael Bennett Bruce Noll Helen M Berman Connie Rajnak Svilen Bobev Martha Mary Teeter Doyle Britton Thomas C Terwilliger Carolyn Brock Max Watson Helen M Berman William R Busing Horace Carrell Bryan Chakoumakos I. FANKUCHEN Helen M Berman Rudolf Allmann Bryan Chakoumakos Jon Clardy Richard G Brennan Helen M Berman Abraham Clearfield Abraham Clearfield Michael Carducci Bryan Chakoumakos Philip Coppens Paula Fitzgerald Bryan Chakoumakos Abraham Clearfield David J Duchamp Judith C Gallucci Abraham Clearfield Edward Collins Fred Dyda David Grossie David E Cox Philip Coppens Howard Einspahr Steven Jordan David R Davies Karl F Fischer Paula Fitzgerald Judith Kelly Paula Fitzgerald Theodor Hahn Richard Gilardi Clara Kielkopf Frank Fronczek W G J Hol Jenny Glusker Cheryl Klein Stevens Judith C Gallucci Andrew Howard Philip W Hemily Roger Lalancette David Grossie Michael James W G J Hol James H Loehlin Kenneth Hardcastle Judith Kelly Helen M Berman Xinhua Ji Edgar F Meyer Håkon Hope James Knox Robert H Bragg Carroll Johnson Frode Mo Gabrielle G Long Bruce W Brown James Knox Carol P Huber Bruce Noll Alan D Mighell Bryan Chakoumakos Patrick J Loll Hellmut J Juretschke William H Ojala Charles T Prewitt Edward Collins C E Nordman Pavel Karen James C Phillips William C Stallings Philip Coppens James C Phillips Clara Kielkopf Connie Rajnak Laurence N Swink Berton Greenberg Edward Prince James Knox Arnold Rheingold Doletha Szebenyi Hellmut J Juretschke Connie Rajnak Catherine L Lawson Carl H Schwalbe Thomas C Terwilliger Patrick J Loll W Robert Scheidt Mark Mashuta Dmitriy Soldatov Thomas R Webb Gabrielle G Long Nadrian C Seeman Cory Momany Leonard J Soltzberg Vincent Lynch William C Stallings Bruce Noll Peter Stephens Frank Milillo Robert Stewart James C Phillips Edwin Stevens Timothy Rydel Laurence N Swink Thomas C Terwilliger Connie Rajnak William C Stallings Jonathan Syrigos Raymond C Trievel Jr. David Rose Steven Swinnea Doletha Szebenyi Thomas R Webb Frank J Rotella Thomas C Terwilliger Thomas C Terwilliger Timothy Rydel

46 ACA Winter 2013 Contributors to ACA Funds Structure Matters

Brahama D Sharma K. N. TRUEBLOOD William C Stallings Mark Mashuta Richard Norwood Brian Shilton Thomas C Terwilliger Cory Momany Allen Oliver Edwin Stevens Thomas R. Webb Hideaki Moriyama Connie Rajnak Thomas C Terwilliger Bruce Noll William C Stallings Diana R Tomchick HISTORY FUND Richard Norwood Emina Stojkovic Mark Whitener Allen Oliver Thomas C Terwilliger Angus Wilkinson Wallace Baird Erich F Paulus Thomas R Webb James C Phillips Winnie Wong-Ng Werner Baur Marc Pusey David Worcester Helen M Berman Richard Bromund Connie Rajnak Gerald B Ansell Susan K Byram Michael G Rossmann B. E. WARREN Bobby L Barnett Bryan Chakoumakos Frank J Rotella Lawrence S Bartell Abraham Clearfield Bernhard Rupp Helen M Berman J Flippen-Anderson Timothy Rydel Horst Borrmann Frank Fronczek Brian Shilton Doyle Britton Carroll Johnson Maria Mercedes Silva Carolyn Brock Lisa A Johnson Edward Snell Horace Carrell John Barnes Steven Jordan Vukica Srajer Bryan Chakoumakos Michael Bedzyk Bruce Noll William C Stallings Charles L Coulter Bryan Chakoumakos Virginia B Pett Robert Stewart David J Duchamp David E Cox Connie Rajnak Jonathan Syrigos Frank Fronczek Takeshi Egami Timothy Rydel Doletha Szebenyi Judith C Gallucci 2014 Wilfred Fullagar Nadrian C Seeman Thomas C Terwilliger Richard Gilardi Dues are Due Richard Gilardi William C Stallings Diana R Tomchick Jenny Glusker Carroll Johnson Martha Mary Teeter Marie-Claire Elihu Goldish Renew online Gabrielle G Long Thomas C Terwilliger TranHuu McKenna James A Golen Connie Rajnak Mark Whitener Dale Tronrud Kenneth Hardcastle https://membership. Leroy W Schroeder Yun-Xing Wang Carol P Huber amercrystalassn.org/ Thomas C Terwilliger STUDENT TRAVEL Thomas R Webb Lisa A Johnson Thomas R Webb Mark Whitener Emily Maverick Ueli Aebi Carrie Wilmot Donate to your Bruce Noll favorite funds at the E. A. WOOD Len Banaszak C E Nordman Christine Beavers SUPPER same time. Marilyn Olmstead Helen M Berman Connie Rajnak Jeffrey T Bolin Bryan Chakoumakos Brahama D Sharma Richard G Brennan Wilfred Fullagar Anthony Spek Roger Burnett David Grossie William C Stallings Paul Butler Andrew Howard Thomas C Terwilliger Bryan Chakoumakos Carol P Huber Thomas R Webb Abraham Clearfield James Knox Mark Whitener Philip Coppens Robert Lippman Lawrence S Bartell David E Cox Bruce Noll Helen M Berman R. BAU Jeffrey Deschamps Vukica Srajer Bryan Chakoumakos Drake S Eggleston Thomas C Terwilliger Jon Clardy John H Enemark Thomas R Webb Melinda Dixon Klaus Fleischmann Richard Gilardi J Flippen-Anderson SUMMER SCHOOL Jane F Griffin Frank Fronczek Ethan A Merritt Judith C Gallucci Christopher Cahill Bruce Noll Jason Grigg Bryan Chakoumakos Edward Prince David Grossie Abraham Clearfield Connie Rajnak Andrew Gulick Frank Fronczek Timothy Rydel Mohammad Halvagar Judith C Gallucci James L Smith Bryan Chakoumakos John R Helliwell Ana Gonzalez J Stone-Sundberg Douglas M Ho Steven Jordan Andrew Howard Thomas C Terwilliger Saeed Khan Judith Kelly Lisa A Johnson Mark Whitener Garry McIntyre Clara Kielkopf Jeanette A Krause Carl H Schwalbe Youli Li Thierry Maris Brahama D Sharma Philip Martin Bruce Noll

47 ACA Winter 2013 ACA 2014 - Albuquerque - Preview Structure Matters

May 24 - 28, 2014 Albquerque, New Mexico Albquerque Convention Center & Hyatt Regency Deadlines: Abstracts: January 31, 2014 Travel Grant Applications: January 31, 2014 Photographer - Peter Müller Advance Registration: March 31, 2014 [email protected] Hotel Reservations: April 15, 2014 Abstracts accepted online only 40% of all talks will be from contributed abstracts

Submit abstracts - Register - Full call for papers Sponsorship Opportunities Information for Exhibitors

www.amercrystalassn.org Program Chair - Christine Beavers [email protected] Workshop Joint X-ray & Neutron Refinement with PHENIX Organizers: Zoe Fisher, Marat Mustyakimch & Pavel Afonine

Award Symposia Patterson Award in honor of John Helliwell Margaret C. Etter Early Career Award in honor of Borden Lacy Wood Science Writing Award in honor of Daniel Rabinovich

Program Chair - Petrus Zwart Plenary Lecture [email protected] Women in Crystallography - Jenny Glusker

Transactions Symposium 100 Years of Crystallography Organizers: Eddie Snell & Stephen Ginell

Evening Session Would You Publish This? Chairs: Christine Beavers & Kevin Gagnon Poster Chair - Ilia Guzei [email protected]

Session Photos - Jeff Deschamps Local Chair Local Chair [email protected] Katherine Page Zoe Fisher [email protected] [email protected]

48 ACA Winter 2013 ACA 2014 - Albuquerque - Preview Structure Matters

Microsymposia

SAS Surface & Interface: in-situ & Real Time Studies by GISAXS – Chairs: Zhong Zhang & Darren Dunphy Meso-scale Structures in Hard Matter Systems – Chair: Ken Littrell SAXS with Biomolecular Mixtures – Chairs: Srinivas Chakravarthy, Javier Perez & Emre Brookes Fiber Flesh & Blood: Intact and in-situ Connective Tissue Diffraction – Studies of Animals Plants & Insect Bodies Chairs: Olga Antipova and Joseph Orgel BioMac and YSSIG Exciting Structures – Chairs: John Rose & Daouda Traore BioMac and Synchrotron Exciting Biology from Challenging Systems (I): Developers – Chairs: Gerd Rosenbaum & Simon Morton Exciting Biology from Challenging Systems (II): Users – Chair: Ruslan Sanishvili Opportunities with New Sources – Chair: Soichi Wakatsuki SAS and Fiber Pathological Fibers: Prions, Amyloids & Friends – Chair: Joseph Orgel YSSIG Etter Early Career Award Symposium – Chair: Yulia Sevryugin Career Odyssey Panel – Chair: Martin Donakowski Blackboard Sessions: Data Processing with the Pros – Chairs: Andrew Torelli & Ed Collins Small Molecule and Service Computational Chemical & Biological Crystallography: Complementary Methods Bridging the Divide – Chair: Jason Mercer Would You Publish This?– Chairs: Christine Beavers & Kevin Gagnon Cool Structures – Chair: Shao-Liang Zheng Industrial, YSSIG and Biomac Industrial Research from Young Scientists – Chairs: Peter Wood & George Lountos Immunology of Cancer – Chairs: Sherry La Porte & Steve Almo Materials, Neutron and Powder Discovering Emergent Phenomena and Magnetism with Neutron and X-Ray Powder Diffraction – Chairs: A. Liobet & B. Campbell Producing & Transporting Energy: Thermoelectrics, Superconductors, Photovoltaics & Light Harvesting – Chair: M. McGuire Instrumentation & Methods for Sructure Solution of Nanosized Materials – Chairs: Pavol Juhas & John Helliwell Disorder & Inhomogeneity in Complex Materials Probed by PDF– Chair: Ram Seshadri Earth / Environmental Sciences – Chairs: Claudia Rawn & Olaf Borkiewick Innovative Ways of Finding Atoms from Powder Diffraction Data– Chairs: Graham King & Peter Stephens GIG, Small Molecule and Service General Interest – Chair: Graciela Diaz de Delgado Engaging Undergraduate Students with X-Ray Crystallography: Curriculum Development, Undergraduate Research, Equipment Acquisition and Strategies for Faculty Success– Chairs: Kraig Wheeler & Roger Rowlett Neutrons and Biomac Neutrons in Biology: New Instruments and Structures – Chairs: Zoe Fisher & Andrey Kovalevsky Neutrons in Biology: Structural Enzymology – Chairs: Zoe Fisher & Paul Langan SAS, Biomac and Canadian Division Solution Structure & Dynamics of Biomacromolecules (I) – Chair: Thomas Weiss Solution Structure & Dynamics of Biomacromolecules (II) – Chairs: Gerald Audette & Thomas Weiss Supramolecular Assemblies – Chair: Gerald Audette New Algorithms in SAXS / WAXS – Chairs: Lee Makowski, Marc Allaire & Jan Llavsky Small Molecule and Synchrotron Wavelengths and Particles as Tools in Structural Analysis – Chairs: Vivian Stojanoff & B.C. Wang SAS, Synchrotron and Canadian Division Combined Techniques in One Beamline – Chairs: Pawel Growchulski & Allen Orville Chemistry and Biology with Novel Scattering Techniques – Chairs: Nick Suter & Jacob Urguidi Synchrotron Automation: From Crystal to Solved Structure – Chairs: Aina Cohen & Stephen Ginell

49 ACA 2014 - Albuquerque - Preview ACA Winter 2013 Structure Matters

ACA Albquerque - May 24 - 28, 2014 Registration Fees Category Early Late Who Needs to Register : Everyone must submit a registration form (including invited speakers) with the appropriate fee. (before March 31) (after March 31) Registered participants will receive conference materials and a Regular Member $500 $700 name badge securing admission to the Opening Reception, the Retired Member $195 $295 Exhibit Show and Scientific Sessions, at the ACA Registration Post doc Member $250 $350 Desk within the convention center. Student Member $195 $295 Schedule: The 2014 Meeting will have a 4-day, 5 concurrent Nonmember* $700 $950 session pattern such that there will still be as many talks as during Post doc Nonmember* $350 $450 a 5 day meeting. The meeting will start with a workshop on Student Nonmember* $285 $385 Saturday, May 24, and scientific sessions on Sunday, May 25, Guest** $ 65 $ 65 and will end on Wednesday, May 28, after the Awards Banquet. YSSIG Social Events: Due to the new shorter meeting Workshop: PHENIX $50 $100 format the Mentor/Mentee dinner and the YSSIG Mixer will be combined into a single 'not to miss' event- stay tuned for Social events further details that will be posted on the meeting website. Opening Mixer included in reg. fee Obtaining a VISA: Advanced planning by foreign travelers Banquet $70 ($35 students) is critical. We recommend all foreign travelers consider the YSSIG Event TBD following when making plans to travel to the US: Identify whether a VISA is needed. * The nonmember registration fee includes a complimentary VISA applications should be made 90 days in advance of one-year ACA membership. the travel date. For further information contact: the US Those registering as nonmember post docs or nonmember Department of State (travel.state.gov/visa/visa_1750.html). students must include documentation of this status with the registration form. Staying Green: The full set of abstracts will be availabe through the ACA website. Program information will also be **Guest registration includes Opening Reception and Exhibit available through your smartphones and tablets. We are not Show. planning on having a meeting bag so if you would like one you Register on-line or download forms to register by fax or mail. should remember to bring your favorite from an earlier meeting. www.amercrystalassn.org/content/pages/2014-homepage Hotel Info: FREE WI-FI will be complimentary in the Questions: [email protected] sleeping rooms, so bring your laptops and stay connected to home and office. The room rates at the Hyatt are competetive with other properties in the vicinity. We are able to offer these rates by committing to fill a certain number of rooms. By staying in the conference hotel you will help us meet our room block commitment, which also brings with it the free meeting space that helps keep registration fees affordable. All of our contracts include a number of lower-cost rooms available to students. Room sharing can make them even more reasonable - use the Room Sharing feature under accommodations on the meeting web site. As further incentive to stay in the conference hotel, a number of lucky attendees will be selected at random to receive one night's accommodation free! Financial support: Young scientists will be eligible to apply for travel support through the ACA and the IUCr. Applications should be made by the abstract deadline on the meeting web site. The Organizing Committee will observe the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to factors such as ethnic origin, religion, citizenship, language, political stance, gender, or age, in accordance with the statutes of the International Union.

50 ACA Winter 2013 ACA Small Molecule Course 2014 Structure Matters

ACA Small Molecule Course 2014 and within easy walking distance off-campus. South Bend is located 80 miles east of Chicago, IL and 100 The 10-day course will be offered from July 7 to July 16, miles north of Indianapolis, IN. The campus is linked by public 2014, at the University of Notre Dame in South Bend, Indiana, transportation to O’Hare and Midway International Airports and US. This intensive course will emphasize both theoretical and Union Station (Amtrak). practical aspects of chemical crystallography. Diffraction theory, symmetry operations, structure solution and refinement, powder For further information regarding tuition, accommodation and diffraction techniques, and high energy sources are some of the transportation, please see our website at www.acasummercourse. topics that will be discussed. net or e-mail us at [email protected]. No prior knowledge of crystallography is expected from Applications will be considered on a rolling basis, with a attendees. However, a good understanding of undergraduate level deadline of April 1, 2014. chemistry, physics and mathematics is desirable. Attendees are We encourage international participants who require visas advised to read either: Crystal Structure Analysis: A Primer, 3rd for travel to the US to begin the application process early. Ed. by Jenny P. Glusker and Kenneth N. Trueblood (Oxford Univ. Press, 2010) or Crystal Structure Determination, 2nd Ed. by Werner Allen Oliver, Amy Sarjeant & Charlotte Stern Massa (Springer, 2004) as preparation for the course. While the course is geared towards graduate level attendees, applications from strong undergraduate students will be considered. Annual Statement of Ownership, Management, and Circulation 1. Publication Title: ACA RefleXions 2. Publication Number: 1958-9945 The course is limited to a total of 25 attendees. In previous 3. Filing Date: September 05, 2013 4. Issue Frequency: Quarterly years there has been a broad demographic of students from both 5. Number of Issues Published Annually: 4 6. Annual Subscription Price: $1.75 the US and abroad with affiliations in academia, government and 7. Location of known office of Publication is: 700 Ellicott Street, Buffalo, NY, 14203 8. Location of Headquarters or General Business Office of Publisher: PO Box 96, Ellicott Sta., Buffalo, NY, 14205 industry. Anyone interested in the course is encouraged to apply. 9. Full Names and Complete Mailing Addresses of Publisher, Editor and and Managing Editor: Publisher: ACA C/O 700 Ellicott Street, Buffalo, NY, 14203; Editor: Judith Flippen-Anderson, 3521 Lancelot Way, Annandale, VA 22003; Managing The faculty comprises experienced crystallographers with varied Editor: Connie Chidester Rajnak, 4210 Old Field Trail Dr., Kalamazoo, MI 49008 10. Owner: American Crystallographic Association, Inc. research backgrounds from academia, national laboratories and 11. Known Bondholders, Mortgagees, and Other Security Holders Owning or Holding 1 Percent or More of Total Other Securities: None industry. 12. Tax Status: Not Changed During Preceding 12 Months

Average No. Copies Each No. Copies of Single 15. Extent and Nature of Circulation Issue During Preceding Issue Published Nearest to Instruction is divided into three sections: theory lectures are 12 Months Filing Date given during the morning sessions; workshops and data collections a. Total Number of Copies (Net press run) 1850 1700

(1) Paid/Requested Outside-County Mail Subscriptions will occur in the afternoon and evening sessions. Participants 1205.5 1086 Stated on Form 3541 will receive hands-on experience preparing crystalline samples (2) b. Paid and/ Paid In-County Subscriptions Stated on Form 3541 0 0 or Requested (3) for single-crystal and powder diffraction experiments; setting up Sales Through Dealers and Carriers, Street Vendors, Circulation 0 0 and collecting diffraction data; processing data; and solving and Counter Sales, and Other Non-USPS Paid Distribution (4) Paid Distribution by Other Classes Mailed Through 452.5 431 refining structures. Several single-crystal and powder instruments the USPS will be available for the duration of the course, and attendees c. Total Paid and/or Requested Circulation [Sum of 15b.(1),(2),(3),and(4)] 1658 1517 (1) Outside-County as Stated on Form 3541 d. Free 61.75 65 are encouraged to bring their own samples for data analysis. Distribution (2) In-County as Stated on Form 3541 0 0 by Mail (3) Other Classes Mailed Through the USPS 0 0 Commonly used software packages and crystallographic databases e. Free Distribution Outside the Mail 0 0 will be made available on university computers. Attendees are f. Total Free Distribution (Sum of 15d. and 15e.) 61.75 65 g. Total Distribution (Sum of 15c. and 15f. ) 1719.75 1582 not required to bring their own computers. h. Copies not Distributed 174.25 118 i. Total (Sum of 15g. and h.) 1894 1700 A limited number of partial scholarships are available for j. Percent Paid and/or Requested Circulation 96.4% 96% student-level attendees, based on scientific ability and the expected 16. Publication of Statement of Ownership will be printed in the Winter 2013 issue. 17. I certify that all information furnished on this form is true and complete. benefits from participating in the course. Some meals will be (signed) Marcia Colquhoun for American Crystallographic Association, Inc. provided, and there are many dining options both on-campus

51 Future Meetings ACA Winter 2013 Structure Matters

FEBRUARY 2014 POSITION AVAILABLE 19-21 NIBB 2014. Neutrons in Biology and Biotechnology, Grenoble, France. www.ill.eu/html/news-events/events/nibb- Position Title: Senior Research Associate - Time Resolved 2014-neutrons-in-biology-and-biotechnology/ Crystallography 21-23 Bruker/MIT Symposium: Modern Approaches to Structure Solution. Cambridge, MA. web.mit.edu/x-ray/ The University of Chicago Center for Advanced Radiation Sources bmit14.html. (CARS) is seeking a Senior Research Associate (SRA) to become part of the BioCARS national user research facility at the Advanced APRIl 2014 Photon Source (APS) at Argonne National Laboratory (ANL). The successful applicant for this full-time scientific position will be 7-10 BCA Annual Spring Meeting, U Loughborough.crystal- responsible for providing user support, originating research projects lography.org.uk/spring-meeting-2014/. and leading R&D efforts to expand capabilities of synchrotron 23-26 44th Mid-Atlantic Macromolecular Crystallogra- beamlines in the area of time-resolved crystallography. phy Meeting & 11th Annual SER-CAT Symposium, University of Maryland, IBBR Shady Grove Campus.www. The position requires a Ph.D. in the Biological or Physical Sciences, mid-atlantic.org. coupled with a minimum of seven years of experience in solving MAY 2014 biological problems via innovative experimental and computational 18-21 Molecular Machines: lessons from inte- approaches. In addition to providing support for scientific users grating structure, biophysics and chemis- from the biological and physical sciences communities conducting research at Sector 14 of the APS, the SRA will also be expected try. EMBO EMBL Symposium, Heidelberg, to engage in collaborative original research with BioCARS users Germany. www.embo-embl-symposia.org/sym- and staff. In addition to identifying, acquiring and integrating new posia/2014/EES14-03/index.html instruments into the facility, this SRA will also be responsible for development and maintenance of all current instrumentation. 20-24 ACA 2014 Annual Meeting, Albuquer- Additionally, this individual will oversee a Biosafety level 3 facility. que, NM, Albuquerque Convention Center Strong computer skills are also required; specifically experience in & Hyatt Regency Hotel. Program Chairs: EPICS, python and C Programming language as well as knowledge Christine Beavers & Petrus Zwart. Local of Linux based operating systems. This position also serves as Chairs: Zoe Fisher & Kate Page. www.Amer- the primary point of contact for all issues related to the facility CrystalAssn.org including coordinating with technicians and staff regarding vacuum, mechanical or electronic systems. 30-8 International School of Crystallography. 47th course_Structural Basis of Phyarma- The SRA is expected to possess excellent organizational, verbal cology: Deeper Understanding of Drug and written communication skills. These skills are critical to Discovery Through Crystallography, Erice, planning work flow and supporting user groups, as well as to disseminating the work of BioCARS in peer-reviewed and other Sicily. www.crystalerice.org. publications, presenting findings at national meetings and planning and conducting workshops to train junior level personnel in time- JULY 2014 resolved crystallography techniques. In addition, the SRA will have 9-11 Emerging Photon Technologies for the opportunity to serve in the role of Principle Investigator, writing Chemical Dynamics, Sheffield, UK. proposals to secure funding from federal and non-federal agencies http://www.rsc.org/conferencesandevents/ to support such research and development. rscconferences/fd/fd171/index.asp The ability to work well as a team member and independently is required, as is the capacity to work in an environment with strict AUGUST 2014 safety regulations. The successful applicant must be able to satisfy 5-12 XXIII Congress and General Assembly the requirements for access to ANL. of the IUCr, Montreal, Quebec, Canada. www.iucr2014.org/ Interested candidates must apply through the University’s Academic Jobs website at https://academiccareers.uchicago.edu/ JULY 2015 applicants/Central?quickFind=53172 25-29 ACA 2015 Annual Meeting, Philadel- phia, PA, Sheraton Philadelphia Downtown. A CV, including a list of publications, and a statement describing Program Chairs: Kraig Wheeler & Louise past and current research accomplishments must be uploaded to Dawe. www.AmerCrystalAssn.org be considered as an applicant. Review of complete applications will begin February 1, 2014 and will continue until the position is filled. AUGUST 2015 The University of Chicago is an Affirmative Action / Equal Opportunity Employer. 23-28 ECM 29, Rovinj, Croatia. Program Chair: Nenad Ban. ecm29.ecanews.org

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