ISSN 1467-2790 CRYSTALLOGRAPHY British Crystallographic Association NEWS No.84 March 2003

BCA Spring Meeting - York 2003 Software patents and Crystallography CCP4 Meeting and BSG School

Charging for Crystallography Services Synchrotron Radiation School Book Reviews QUARTERLY Contents March 2003 Contents BCA Administrative Office, Northern Networking Ltd, 1 Tennant Avenue, From the President ...... 2 College Milton South, East Kilbride, Glasgow G74 5NA Scotland, UK Council Members ...... 3 Tel: + 44 1355 244966 Fax: + 44 1355 249959 From the Editor ...... 4 e-mail: [email protected] ACA San Antonio ...... 5

NEXT ISSUE OF Towards an ERC? ...... 8 CRYSTALLOGRAPHY NEWS Education News ...... 8 CRYSTALLOGRAPHY NEWS is published quarterly (March, June, September and December) by the Anchorage ...... 10 British Crystallographic Association. Text should preferably be sent electronically as MSword Agony Column ...... 11 documents (any version - .doc, .rtf or .txt files) or else on a PC disk. Diagrams and figures are most Obituary - Ron Jenkins ...... 12 welcome, but please send them separately from text as .jpg, .gif, .tif, or .bmp files. Items may include BCA/CCG School ...... 13 technical articles, news about people (e.g. awards, honours, BCA/CCG Course Application Form ...... 14 retirements etc.), reports on past meetings of interest to crystallographers, notices of future Group Meetings ...... 15 meetings, historical reminiscences, letters to the editor, book, hardware or software reviews. Join the BCA! ...... 16 Please ensure that items for inclusion in the June 2003 issue are sent to the Editor to arrive before BCA Membership Form 2003 ...... 17 2nd May 2003. Book Reviews ...... 18 BOB GOULD EDITOR, CRYSTALLOGRAPHY NEWS 33 Charterhall Road L’Oréal Winner ...... 26 EDINBURGH EH9 3HS Tel: 0131 667 7230 E-mail: [email protected] New Journal ...... 27

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1 From the President March 2003

Doesn't time pass quickly when hydrogen atoms?), bigger and President’s Remarks you are having fun? When I took bigger proteins. It is all very over as President nearly three exciting, and I know the BCA and years ago, Mike Glazer warned its members have played their me that the quarterly 'From the part. We will also be getting a President' column for this UK 4th generation synchrotron. newsletter could be a problem This was not always well handled especially finding a topic. Now on the political front, but we this is my last one, and things should not lose sight of what a have been moving so fast both in boon this will be to UK crystallography in general, and crystallography. the BCA in particular that I have had no difficulties with things to One thing does need saying, talk about. however: it has been a pleasure and privilege to work with the The Newsletter Editor suggests BCA Council, and BCA members. that I use this last column to look Council is a hardworking, back on my term as President. committed bunch of individuals, This is not my style, but there and we are lucky to have them in have been a lot of changes in this the BCA. period. In the past three years we have radically changed the Finally, looking forward, in my format of this Newsletter to last column I mentioned the better display our many activities possibility of Foundation to as wide a public as realistic; Members of the BCA, and asked we now have Corporate for comments from members. members; the Spring Meeting is Uniquely, the result was changing to be shorter and more complete silence. concentrated - for better or worse reflecting the busy times Crystallographers are not known we live in. We are a for their silence. I guess that this professionally run organisation, signifies some sort of consent. something we now take for We will discuss it at the AGM at granted, but Northern the York Spring Meeting. I trust Networking provides us with a you will be there? very high standard of support, something that we also now take for granted.

Crystallography too has not stood still: the explosion of crystal structures arising from Chris Gilmore developments in technology - February, 2003 CCD detectors, bigger and better Cover pictures left to right: synchrotrons etc., developments

Now where on earth can this be? in structure solution from Apostolic Succession at CCP4 powders (Who would have Chemical Crystallographers Coping thought that we can now solve Plumbing at Daresbury Laboratory structure routinely from Waterfront Crystallography in Bristol molecules with over 50 non-

2 Council Members 2003 - 2004

BCA Council Members Prof. Paul R. Raithby (2003) Ex-officio Members Department of Chemistry, 2002 - 2003 University of Bath, Editor "Crystallography News" Claverton Down Dr Robert Gould BATH BA2 7AY 33 Charterhall Road tel: (01225) 323183, Edinburgh EH9 3HS President (2003) [email protected] Tel: 0131 667 7230 [email protected] Prof. Chris J. Gilmore Department of Chemistry GROUP REPRESENTATIVES Education Officer University of Glasgow Mrs K.M.Crennell GLASGOW G12 8QQ Biological Structures Dr. A. Hadfield (2002), 'Fortran Friends' tel: 0141 330 3716 Department of Biochemistry, P.O.Box 64 [email protected] University of Bristol Didcot Oxon OX11 0TH, BRISTOL BS8 1TD, Vice President (2004) tel: 01235 834 357 tel: 0117 928 7436, [email protected] Prof. Paul Fewster [email protected] PANalytical Research Centre GROUP CHAIRMEN Cross Oak Lane Chemical Crystallography Redhill RH1 5HA Dr Harry Powell (2002) Biological Structures Group tel: 01293 815714 MRC Lab. of Molecular Biology Dr. Richard Pauptit [email protected] MRC Centre Protein Structure Lab Hills Road AstraZeneca, Secretary (2004) CAMBRIDGE CB2 2QH Mereside, Dr. Christine Cardin tel: 01223 402423 Alderley Park, University of Reading [email protected] Macclesfield Dept of Chemistry SK10 4TG, Whiteknights Industrial tel: 01625-516135 Reading RG6 6AD Prof. Christopher S. Frampton [email protected] Department of Chemistry tel: 0118 9318215 University of Southampton [email protected] Chemical Crystallography Group Highfield Prof. Paul R. Raithby Southampton SO17 1BJ Department of Chemistry Treasurer (2003) tel: 02380 594167 University of Bath Mr. David J. Taylor [email protected] Claverton Down 35 Birchley Road, BATH BA2 7AY Billinge Physical Crystallography tel: (01225) 323183 WIGAN Dr John Evans [email protected] Lancs WN5 7QJ Department of Chemistry, tel: 01744 893108 University of Durham, Industrial Group [email protected] DURHAM DH1 3LE, Prof. Christopher S. Frampton [email protected] Department of Chemistry Ordinary members University of Southampton Dr Margaret J. Adams (2003) Co-opted Members Highfield Southampton SO17 1BJ Lab. of Molecular Biophysics Prof. P.Barnes, tel: 02380 594167 Rex Richards Building Department of Crystallography, [email protected] South Parks Road Birkbeck College, Malet Street, OXFORD OX1 3QU Physical Crystallography Group LONDON, WC1E 7HX tel: 01865 275391 Dr Pamela A. Thomas tel: 020 7631 6817 [email protected] Department of Physics [email protected] University of Warwick Dr Jeremy K. Cockcroft (2003) (Web Coventry CV4 7AL Prof. Chick Wilson, tel: 0113 233 2538 Master) Rutherford Appleton Laboratory, [email protected] School of Crystallography ISIS Facility, Birkbeck College CHILTON, Malet Street Oxon OX11 0QX LONDON WC1E 7HX, tel: 01235 82 1900 ext 5137 Full committee details on the tel: 020 7631 6849 or 01235 44 5137 BCA website - [email protected] [email protected] http://bca.cryst.bbk.ac.uk/BCA/

3 From the Editor March 2003

election addresses. I should like Issue. As this is the 100th to take the opportunity of anniversary of the birth of expressing my gratitude to our Kathleen Lonsdale, Mike Glazer outgoing President for his has agreed to write a memorial excellent leadership. Personally, I article about her, which should thank him both for persuading also appear in June. me to take on the Editorship of Crystallography News, and for As the President remarks, being very supportive. The “From crystallography is not standing the President” column always still! Some of the progress brings arrived without fail from one extra headaches, though. Lachlan part of the globe or another, and Cranswick has submitted an has always been good reading. article on the fascinating (and murky!) subject of “idea I am particularly grateful to patents”. His full composition is A happy, if somewhat late, New those who have reviewed books, available on the Web, but the Year to all! This issue looks and we have another good crop brief summary in this issue forward to the Spring Meeting, of reviews in this issue. Special should show that it is not merely most of the details of which mention should be made of the a legal curiosity! Georgina appeared in December, but the new IUCr pamphlets, reviewed by Rosair’s survey of how “service” programme, as up-to-date as I Marjorie Harding. There are now crystallography is done will could get it, is summarized in the 22 of these, covering a wide hopefully get more groups to centrespread of this issue. Keep range of topics, and they are respond to her questionnaire. tuned to the website for up-to- essentially free for the printing. Many of our readers will also date information. As a result of There should be more reviews in want to take a look at “Data the meeting being so late, we the next issue, and I hope that Overload”, by Andrew Bond and have decided to publish the June readers find these valuable. John Davies on page 44 of the edition a little later, so that we January edition of Chemistry in can get reports of the meeting Sadly, there are two deaths to Britain. in. Unlike last year, there will be report, that of Professor Harold changes in the officers of the (Hal) Taylor, formerly of the As usual, I hope that more of you society, and the two candidates University of Aberdeen, and that will read the note on page 1 who have so far declared of Dr Robertson of the University encouraging you to write themselves ready to stand (run?) of Leeds. Obituaries for both of something, preferably before for President have produced them will appear in the June 2nd May 2003. Please do, and please send some pictures if possible, they really help to “make” the magazine. And a final note of warning - my family Acknowledgements decided that it was time I got a BCA Sponsors digital camera at Christmas, and while I don’t expect to operate in The British Crystallographic the Bill Duax league, it will be Association is grateful to with me at any meeting I attend! Birkbeck College, University of London, who host and Bob Gould manage the server for our March, 2003 Website.

4 ‘Software Patents’ March 2003

The potential power of would allow the owners of the apparently means “ clicking to say ‘Software Patents’ to ideas within a Software Patent to which link to follow.” And put destroy Crystallographic restrict the spread of “similar” that way, it hardly seems novel! Software; ideas via the legal tool of Crystallographic pursuing patent infringement The main practical rationale Software Development; actions against offenders. behind patents is to help justify and Crystallography's and protect the often extremely Future Originally, the US Patent Office high costs of research and did not recognise Software development for new inventions. (The full text of this summary is Patents. They were considered In this manner, patents exist to available on the web at the BCA “ideas”, not “inventions”, but by help encourage “innovation”. website via: the early 1990’s, due apparently There is a large range of http://bca.cryst.bbk.ac.uk/bca/cne to overload and lack of expertise, complicated software projects ws/xtlnews.htm or at the CCP14 the Patent Office began to pass (Operating Systems, Office Suites, site via: them, no matter how trivial or Graphics Suites, etc), involving http://www.ccp14.ac.uk/maths/sof how absurd. In Europe, at many years and much expense to tware-patents/. This short version present, Software Patents are create, which in general have omits most of the references, and “officially” considered invalid. been able to develop and thrive much of Lachlan’s inimitable The European Patent Office does without the protection of patents style! Editor) not recognise “discoveries, (though they have been scientific theories and protected by Copyright and The main principle behind patents mathematical methods” as being Trademarking). is not that of protecting patentable. So, until recently, inventors. The original aim was to Software Patents were largely Software Patents have been ensure technological advances irrelevant to European causing a goodly amount of and their propagation by crystallographers. But recently, mayhem in the non- encouraging the publication of computer programs have begun crystallographic world, with knowledge. Patents are meant to to be patented, and there is a effects that can go beyond their confer a social benefit by move to change patent law to initial US jurisdiction. The allowing a short-term ownership make this practice standard. litigation is spreading fast. Multi- of an invention, after which it Meantime, the US Trade Tech Systems has just sued the becomes part of the public Representation Office has sought three leading PC makers, domain. Protecting the inventors to get other countries’ laws into Compaq, Dell and Gateway, over via the use of patents is a means line with American practice, patents on transmitting data over to that end. The problem with the which might result in our a communications line. A St. Louis stereotypical Software Patent is suddenly finding European patent broker is suing Yahoo over that it tries to patent “an idea” software and “ideas” infringing a "method of effecting commerce rather than “an invention”. Such against an avalanche of US in a networked computer patents give holders the right to Software Patents. environment in a computerized restrict your ideas if your ideas system" - that is, shopping on too closely resemble theirs. This is One problem is that many of the line! different from copyright, which new patents routinely patent the prohibits you from copying trivial, but describe their claims in At this point, we will create a someone else's ideas, but lets you complicated “patent speak”. An hypothetical, “fantasy” example express your own. In principle, example, involving software to of Software Patents which could Software Patents can apply to any download music, contains the be applied to scientific piece of scientific knowledge that “innovative” phrase: “choosing at crystallography. Let us look at the is algorithmic in nature (e.g., the least one pre-selected portion of Crystals structure refinement suite ideas as implemented within the pre-recorded music products as developed by the Chemical crystallographic software). This from the central host server.” This Crystallography Laboratory of

5 ‘Software Patents’ March 2003

Oxford University acknowledge sources of ideas. But include: 1) efficient drawing of (http://www.xtl.ox.ac.uk/crystals.h under patent laws, it would be a bonds; 2) drawing different bond tml). In reality, Crystals is naïve, printed confession that will types during a single mode; 3) copyrighted “2002, Chemical make the jobs of lawyers determining bisect angles for Crystallography Laboratory, administering the Crystals Patent bonds; 4) labeling atoms on the fly; University of Oxford, UK”. Under much easier. 5) automatic alignment of atom this copyright, it is a set of ideas labels; 6) custom alignment of as implemented in software - a As a real world example of atom labels; 7) changing the type, work of art. There is legally Crystallographic “Patent Speak”, style, or orientation of an object nothing to stop anyone else US Patent 6,192,103 “Fitting of X- while it is being drawn; 8) implementing similar ideas and ray scattering data using detection of ring structures; and 9) similar works of art; such as Shelx, evolutionary algorithms”, issued shifting bonds around on a ring. NRCVAX, GX, CAOS, Xtal, on February 20, 2001, states:: DS*System, etc. However, what Have you ever done anything like would happen if the ideas based “The present invention relates to that? Fourteen further examples in the Crystals software were X-ray metrology, and more of similar patents will be found in protected by Software Patents? particularly to the fitting of the full article. Furthermore, not Any program doing anything too simulation models to X-ray all patents are used actively; similar (i.e., crystal structure scattering data for the purpose of sometimes they are stored up refinement, which - depending on determining parameters that rather like secret weaponry for a how the Crystals Patent was characterize the structure of a suitable occasion! Might your written - may or may not be material being tested.” . . . macromolecular software be limited to the use of Least “Examples of these methods doing any protein modelling? Squares, and possibly be inclusive include X-ray absorption, Then it could be infringing US of any diffraction phenomena) diffraction, fluorescence, Patents 5,884,230 and/or would now be potentially reflectivity, scattering, imaging 5,557,535, both titled “Method infringing the Crystals Patent. The and fringe analysis. In the context and system for protein owners of the Crystals Patent of the present invention, the term modeling”. Might it be could then have the option of "X-ray scattering" is employed as generating electron density acting against this infringement a generic term which collectively maps? If so, it might be infringing of their intellectual property; and encompasses any known X-ray on US Patent 5,200,910, “Method thus let loose the dogs of law on, technique that is applied to for modelling the electron density say, the author of a powder materials characterization.” of a crystal”. diffraction refinement program. A possible result would be that It is not unreasonable to expect Active politicking and activity crystallographers with ideas the Crystals Patent would have against software patents of this similar to the Crystals Patent start been written to be as all type has claimed some effect on seeking safer work in different encompassing as possible. And governmental decision makers. careers, or become bankrupted by there are many real examples The “Petition for a Software the legal proceedings against relevant to crystallography. For Patent Free Europe” is available them. What if any of these example: via the web software authors ever admitted in (http://www.noepatents.org/) of their software manuals to using US Patent 5,249,137 (to Xerox which the present number of even just one of the ideas of Corporation) signatures (Sep 2002) are 125,390. Watkin, Prout, Carruthers, US Patent Title: Computer-aided People can still sign via the web Betteridge or Cooper as chemical illustration system as well. The other main anti- implemented in Crystals? Under Date of Patent: September 28, 1993 Software Patents site in Europe is copyright laws, this is not a legal Abstract: A computer-aided the EuroLinux Alliance problem, and it is normally chemical illustration system is (http://eurolinux.ffii.org/). considered laudable to disclosed. Techniques provided

6 ‘Software Patents’ Diamond Update

According to the US Patent Office Given that “forewarned is incorporating the expressions of website, there are options for forearmed”, it is the author’s interest, is 7th March, 2003. The requesting “reexamination” of a option that Software Patents are, proposal is being co-ordinated by a patent in terms of its validity. Be at minimum, an issue that working group consisting of wary that in searching for US crystallographers and anyone Patents, the present default US using the fruits of the ideas Professor Bill Clegg Patent Office web interface embedded in software need to be (Newcastle/Daresbury Laboratory) searches the years of 1996-2002. aware of. Dr Jacqui Cole(Cambridge) To search all years, you have to Professor Russell Morris (St. click on the list box “Select Lachlan Cranswick Andrews) Years”, and select “All years”. If Professor Paul Raithby (Bath) you don’t do this, patents prior to Dr Simon Teat 1996 will not be found and listed. Diamond Update - Small (Daresbury Laboratory) Molecule Single Crystal Professor Chick Wilson (RAL) While nearly all the above X-ray Diffraction Dr Claire Wilson (Nottingham) information concentrates on Beamline Proposal using the US Patent system for Passes Stage 1 with the help of the patent searching, this would miss crystallographic community. Areas other Crystallographic Software An initial outline proposal for a of science highlighted in the Patents issued via the European dedicated small molecule single proposal include ‘excited state’ Patent Office though at present, crystal X-ray diffraction beamline crystallography, charge density EPO Software Patents would most at the Diamond synchrotron was investigations, anomalous likely be found to be invalid if submitted in early November. BCA dispersion studies, molecular challenged. The European Patent members and the whole of the disorder and its relationship to Office website seems to offer the single crystal community will be physical properties, dynamic best Internet method for finding pleased to know that shortly structural changes, and the out more: before Christmas the Diamond probing of the structures of (http://ep.espacenet.com/), but Scientific Advisory Committee materials that give only small personal experience of using the (SAC) announced that the proposal weakly diffracting crystals. EPO website is that it is very had been selected to go on to the inferior to the US Patent Office second stage of the selection The proposals will be considered web interface in terms of being process, along with eight other by the Diamond SAC, and there able to search and find relevant proposals covering techniques will be a public presentation of patents. It can often be quite from infra red microspectroscopy each of the beamline applications neurotic and return zero matches to EXAFS. It is expected that four at the Rutherford Appleton even if you know the Patent of these proposals will be selected Laboratory on 20th May. A final Number, title or authors. as Year-3 beamlines with a decision on the proposals will be projected date for their operation announced in July. This article asserts the opinion of 2008. that Software Patents (i.e., the The latest details of the progress patenting of “ideas”) are a “Clear The next stage of the selection of the single crystal proposal will and Present Danger” to process involves the submission of be announced at the Diamond Crystallography, and the a full proposal outlining both the Special Interest Group (SIG) Crystallographic software that specifications of the beamline and Meeting that is scheduled to take makes it function and progress. the areas of science to be place at 12 noon on Thursday 17th The author is not a legal expert, undertaken. Expressions of interest April, 2003, at the York BCA Spring so it would not hurt to validate from the diffraction community Meeting. the above via other means, which have been requested from the is why web links and key words Diamond SAC. The deadline for Paul Raithby are given at every opportunity. the submission of the full proposal, Co-ordinator BCA Diamond SIG

7 CCP4 Study Weekend 2004 March 2003

CCP4 Study Weekend 2003 University of York, 3-4th January ‘Experimental Phasing’

This year’s meeting was special in several ways. It is 25 years since the foundation of CCP4, with many of the original founders still very active and indeed integral to the success of the project. The Study Weekend has grown over the last few years to a meeting of over 400 people, with the twin functions of introducing the current generation of students to aspects of the programs, and of providing leading edge speakers on the chosen topic. This year the excellent programme of speakers was organised by Airlie McCoy (Cambridge) and Neil Mc Donald (London).

Airlie with Guy Dodson The Chairmanship of CCP4 is an with an engraved quaich and a unpaid position held by a leading bottle of the ‘Water of Life’, a UK academic, and elected by token of our gratitude. Working Group One (academic group leaders). The retirement of He thanked Neil for his Neil Isaacs from nine years of outstanding service to the service to the community in this UK community, leaving us with a capacity was marked by a series debt of gratitude we owe Neil. of tributes to his excellent leadership, in a period which has Christine Cardin seen major growth and changes. The reins were handed over to Neil with Eleanor Dodson Jim Naismith, who presented Neil

8 Bars, the boring sort News Items

Bars, the boring sort advantage that other symbols than “minus” can be treated this News Items That’s what Mike Hart called way, but a serious drawback in Royal Society them in his reply to the matter that it does put a blank space Fellowships that Howard Flack raised in the above the line. last issue (CN 83, p 40), namely The Royal Society has secured how to get those bars into Bill Clegg’s solution seems to be extra funding from the space-group symbols using the best: It uses the “offset Government's Spending Review Microsoft Word. Mike’s solution overstroke”: to expand its schemes to help was to use the equation editor, women in science. the problem with which is that It is available as character not all versions have it, and it in number 96 in the Symbol font 1. A Relocation Fellowships effect fills your document with (use Insert-Symbol from the scheme will be set up to help tiny pictures. I also had some menus, or set it up as a excellent scientists to move to adventures with his elegant keyboard shortcut). However, it a new post, if their spouse or examples as I moved them from leaves an undesirable space in partner is moving their my mail to another document. front of it. To get rid of this, select the previous character (e.g workplace beyond a reasonable commuting A more ingenious method was the P in the symbol for space distance.These awards, from suggested by Neil Oxtoby. As he group number 2, "P-bar-1"), and 2004, will provide salary and puts it: apply Format-Font- Characterspacing; Condensed by research expenses for up to two years. It is possible to raise any 6 pt. Hey presto! character over any other 2. The Society will increase the character without using the This works well for spacegroup number of Dorothy Hodgkin equation editor or resulting in symbols, but is rather clumsy for fellowships from 2004-5. This unwanted space in front of a producing bar-h-bar-k-bar-l, for scheme, introduced in 1995, is symbol. example. Anyway, I’m not going to show this, because who aimed at researchers who have recently completed their Unfortunately this method knows what would happen to PhDs, providing a full salary results in increased space above any of these things when our and research expenses, on the edited line.To do this in printers take them over to their flexible terms, to allow career word type the phrase you wish Macs! I think that a general breaks and part-time to edit, e.g. P-1. Then select the solution to this problem remains working, also mentoring. character you wish to raise and in the future. Many thanks to all About 80% of applicants then go to format and font and who expressed an interest in this have been women. then character spacing. Change fascinating topic! To give Mike the spacing box to 'condensed' Hart the last word: “Clumsy, of The Royal Society will receive an and then the adjacent box to course, but we expect that from extra £31.8m in 2004-5 and the font size you are using. Also B*ll G*t*s, don't we!?” £33.2m in 2005-6, an increase in change the position box to support from Parliamentary 'raised' and then the amount The Editor Grant-in-Aid from £329.245m in raised needs a little trial and 2003-4 to £332.445m in 2005-6. error - I have found about 7pt works well with 12 pt font. For more information, look under Media Release on the I’ve tried this, and it works Society's home page: pretty well, providing you use http://www.royalsoc.ac.uk the “long” dash rather than the normal short one. It has the

9 News Items Award for Rigaku-MSC

have been developed alongside Award for Rigaku-MSC, Congratulations planning for the future one of our Corporate operation of the SRS. Similarly, Members Our congratulations to the Quinquennial Review of the Professor Dame Louise CCLRC - which was published in Rigaku/MSC is pleased to Johnson, University of Oxford, April 2002 - led to a number of announce that ACTOR, the who was made a D.B.E. in the key changes in the future world's first commercial robotic New Year Honours list for operation and development of system for automated sample services to biophysics. the CCLRC large-scale research handling, was named winner of a facilities. In these areas John has 2002 R&D 100 award, which have Congratulations also to played an important role in been called the Nobel Prizes of Professor G.R. Desiraju, establishing the new applied research. The 40th University of Hyderabad, India management arrangements in annual competition saw entries who was recently elected as a consultation with the research from many of the most Fellow of the Third World communities. John has also laid prestigious companies, research Academy of Sciences (TWAS). the foundations for a more organizations, and universities in TWAS, with its headquarters extensive engagement of the the world. in Trieste, is an association for research communities in the the promotion of scientific future programme for the SRS Rigaku/MSC licensed ACTOR, the excellence for sustainable and, again, for wider SR matters. proven crystal transport, development in the South. 43 orientation and retrieval new fellows were elected in The CCLRC will undoubtedly miss technology, from a major October 2002, of which 4 were the contribution that John has American pharmaceutical in the area of chemical made to its programme since company. In conjunction with sciences. January 2002. The CCLRC fully OSS (the designer of the crystal understands John Helliwell's manipulation robot for NASA personal wish to return to a full- and the International Space time research position at the Station), Rigaku/MSC refined the Director of SRS University of Manchester - and design and function of ACTOR. looks forward to welcoming him With its associated sample Hywel Price, Director of back in due course as one of the manipulation and storage tools Daresbury Laboratory writes: leading UK users of the CCLRC and automated sample- research facilities. John Helliwell evaluation and ranking software, Professor John Helliwell has will return to Manchester ACTOR is a complete system decided to step down from the University immediately. designed to increase productivity position of Director, Synchrotron and allow for unattended sample Radiation (SR) at the CCLRC - a As an interim arrangement I will analysis for the high-throughput post he has held since January take over John Helliwell's crystallography (HTC) labs of 2002, on secondment from the management role. I will be today. ACTOR eliminates many of University of Manchester. John assisted by Paul Quinn, Pat the time consuming sample Helliwell has made a crucial Ridley, Tracy Turner and a manipulation tasks previously contribution to the CCLRC and in Chairman of one of the science required for routine crystal particular to the programme of colleges who will form the SRS screening and data collection. the Synchrotron Radiation Source senior management team. The HTC, once the wave of the (SRS) at the CCLRC Daresbury CCLRC will be seeking a person future, is available today from Laboratory and to SR matters to lead the SR science Rigaku/MSC. more widely. During this period programme immediately. the legal, financial and Astex Technology, Ltd, a British construction planning stages of structure-based drug discovery the new Diamond Light Source company pioneering the use of

10 Award for Rigaku-MSC Workshop

HTC technology for the rapid Workshop on Magnetic a series of demonstrations and identification of novel drug Rietveld Refinement practical classes involving some of candidates, reported the the main software packages successful collection and So what were the hottest tickets required for magnetic structure subsequent analysis and in town over the Christmas 2002 determination: GSAS, SARAh interpretation of 53 data sets in holiday period? Ronan Keating (AW) and Fullprof (JRC). Hearing 3.5 days in a home laboratory live at Wembley? Frank Bruno’s about the second two packages using ACTOR and other triumphant return with Sooty in directly from their authors was instrumentation from “Goldilocks and the Three Bears” particularly informative. Rigaku/MSC. Dr. Andrew J. Sharff at the Southend Pavilion? Jerry of Astex said, "Based on a Springer the Opera? No, despite Following an excellent Christmas standard working day/week, this stiff competition, the award has dinner the true meaning of the represents an increase in to go the the “Magnetic Rietveld “intensive” nature of the course throughput of over 3 fold, Refinement Workshop” organised was brought home to everybody, compared to manual data by Paolo Radaelli and co- with post-dinner “games” collection." sponsored by RAL/IOP/PCG, whose including “Flip the Spin”, “Prime 25 places were snapped up within the Symmetry Operator” and Since its inception in Japan in 24 hours of the course being “Reduce the Representation”. It 1923, Rigaku Corporation has announced. was clear from the number of been at the forefront of participants (and tutors) still analytical and industrial The lucky delegates gathered at working away at magnetic instrumentation technology. Cosener’s house on the 12th of refinements at midnight, that With hundreds of major December for what was people were enjoying the course innovations to its credit, Rigaku advertised as an intensive 2 day greatly. and its subsidiary companies are course on the theory and practice world leaders in the fields of x- of magnetic structure The final morning was taken up ray spectrometry, diffraction, x- determination. Day one was with computer-based exercises ray optics, as well as small taken up with a mixture of giving people the opportunity to molecule and protein lectures on the Shubnikov groups tackle both test examples and real crystallography. Rigaku employs for describing magnetic symmetry data they had brought along. over 800 people in the by Paolo Radaelli (RAL) and the This was a rare and valuable manufacture and support of its theory of magnetic structures, opportunity to learn directly from analytical equipment. Its their description and the experts about an area of products are in use in more than determination by Juan Rodriguez- condensed matter science that is 70 countries - supporting Carvajal (LLB). These lectures were topical, important, and perhaps research, development, and then backed up by an evening poorly understood by many. The quality assurance activities. practical session determining the fight for places on the course and Through its U.S. subsidiary, possible magnetic symmetries the wide variety of nationalities Rigaku/MSC, it continuously allowed for simple perovskite represented (attendees came promotes partnerships, dialog, structures. On day two, these from, inter alia, the UK, Spain, and innovation within the global approaches were generalised by Finland, Sweden, Japan, Greece, scientific and industrial Andrew Wills (UCL) who gave a France, Germany) clearly showed community. series of lectures on the the huge demand for a forum application of group theory to such as this. We can only hope Paul Swepston understanding magnetic that Paolo, Andrew and Juan can structures. This more general be persuaded to make this the approach both reinforced and first in a regular series of complemented the first day’s workshops. work on Shubnikov groups. The rest of day two was taken up with John Evans

11 BCA Biological Structures Group March 2003

BCA Biological the structure of gelsolin and described their ongoing work on Structures Group, Winter arp2/3 protein complexes and the twin-arginine transporter Meeting 2002 their highly complicated system responsible for Structural Studies of interaction during the filament transporting fully folded proteins Macromolecular formation and protein capping, into the periplasm of a gram Assemblies crucial for cell motility. His negative bacterium. Corinne University of Warwick, presentation featured a number Smith (University of Warwick) 13th December 2002 of molecular movies. talked about using cryo-electron microscopy of clathrin cage The BSG winter meeting focussed After lunch (session chair: complexes to investigate clathrin on studies of macromolecular Corinne Smith), David Leys coat structure to elucidate the assemblies using X-ray (University of Leicester) structure and mechanism of crystallography and cryo-electron presented the ternary complex of action of the molecular microscopy as primary trimethylamine dehydrogenase chaperone, Hsc70 and its co- techniques. A wide range of bound to two molecules of factor auxilin during vesicle systems, including electron transfer flavoproteins uncoating. The last speaker of protein/protein, protein/nucleic (ETF). The FAD domain of ETF is the meeting, Robert Gilbert acid and membrane protein highly flexible and its role was (University of Oxford) described complexes were covered. More implicated in electron transfer. how they used messenger RNA than 70 delegates attended the Neil Isaacs (University of lacking a stop codon to stall the meeting and we received Glasgow) described the structure end product release of financial support from 6 of a photosynthetic bacterial translation. Using a 13Å sponsors. core complex. He indicated that resolution electron density map protein PufX has a role in of the working ribosome, they The meeting was divided into exchange of ubiquinone within showed that nascent protein three sessions. In the first session the oxidised and reduced forms started forming at the L1 stalk of (session chair: David Roper) Dale of the reaction centre - light the tunnel. Wigley (Cancer Research UK) harvesting protein 1, and in the described both the full length supra-organisation of the All the talks were extremely and truncated version of the complex. So Iwata (Imperial interesting and well received by DNA repair protein Rad52. College) gave a comprehensive the delegates. Whereas the full-length protein presentation about the evolution had a heptameric, the truncated of respiratory membrane Vilmos Fülöp with contributions form showed an undecameric proteins. Using the combination from Warwick Protein Structure circular structure. In both cases, of site-directed mutagenesis and Group protein/protein interactions were crystallography of succinate identical and the DNA could be dehydrogenase, they identified modelled into the highly the quinone-binding site to be positively charged groove around primarily responsible for electron the surface of the complex. Chris leakage, causing increased level Oubridge (MRC-LMB, Cambridge) of superoxide radicals and presented his research on the consequently premature ageing. ternary complex of the bacterial signal recognition particle (srp). After coffee, which included an He suggested that the initial exhibition and a mini poster binding of srp19 to the top of session, we enjoyed three talks the helices of 6 and 8 facilitated about larger and lower the binding of srp54 to helix 8 of resolution (cryo-EM) complexes the RNA. Robert Robinson (session chair: Vilmos Fülöp). Ben (Uppsala University) described Berks (University of Oxford)

12 Report - 2002 CCG Autumn Meeting March 2003

Report of the 2002 CCG conclusion can be drawn diffraction at high angle and Autumn meeting regarding the absolute diffuse scattering at low angle. configuration; this is, however, Tails on spots, satellites, bizarre The autumn meeting of the CCG difficult to attain for structures groupings or irregular spacings was held in the Great Hall of containing only light atoms. of reflections on the same lattice King’s College London on 13th Simon described using line may indicate twinning. November 2002. The topic for multiwavelength (Mo + Cu + Cr) External twins or clusters of the day was “Dealing with refinements to try to improve crystals can be cut up while the difficult data”, and the large the precision of the Flack crystal is viewed in polarised number of delegates indicates it parameter. This was found to light. Simon stressed that the was a popular choice of topic. give only a marginal best approach is often to try to improvement due to obtain a better sample by The first speaker was Simon incompatible absorption recrystallisation. Hints for Parsons of the University of corrections. By measuring Friedel successful recrystallisation Edinburgh who spoke on opposites at different included using H-bond acceptor “Difficult Refinements: an wavelengths in such a way that solvents, taking your time, and Overview”. He highlighted the the absorption effects are the operating on a small scale. Other most common problems that same, and applying restraints, methods for crystal growth were may beset a crystal structure they were able to obtain also discussed, such as using including poor data to meaningful Flack parameters for thermal gradients, diffusion and parameter ratio due to weak or light atom structures. Poor cocrystallisation. He referenced incomplete data, disorder, completeness of high pressure websites with advice for crystal pseudosymmetry, twinning, data sets was introduced with growing: poorly defined parameters and reference to Alice Dawson’s talk www.chem.wisc.edu/~powell/xta incommensurate phases. The later in the day. lgrow.html; www.cryst.chem- particular problems of twinning, uu.nl/growing.html; poorly defined absolute Simon Coles, of the EPSRC www.xray.ncsu.edu/GrowXtal.ht structure and incomplete data National Crystallography Service ml. He also stressed the were highlighted. Non- based at the University of importance of ensuring that merohedral twinning may arise Southampton, spoke on your diffractometer is properly when extra symmetry occurs in a “Getting Good Data from Bad aligned and the use of advanced supercell and there may be Crystals”, and focussed on software for dealing with multi- overlap of diffraction spots in sample preparation and component systems such as some regions of the diffraction handling, data collection Ndirax. pattern. The program ROTAX instrumentation and processing. may be used to determine a twin Clues that a crystal is imperfect Adrian Parkins of King’s College law. An example of a multi- may come from optical described “A Poor Man’s CCD”. domain twin model used for the microscopy, where inclusions or Stan Nyburg at King’s College structure of V(NEt3)4 was external twins are visible, while has taken a 1960's vintage Picker described, where the final model polarising light may reveal four-circle diffractometer and was of a 3 domain twin, and the internal twinning, and also from replaced the scintillator detector accuracy of the twin model used the diffraction pattern. For system by a Photonics Science was confirmed by noting that instance crystals with anisotropic CCD. A monochromator has not the predicted spots of the three mosaicity will show streaking in been fitted, Zr-filtered Mo matrices overlap with all their diffraction, while split radiation is used. Crystal rotation measured diffraction spots. The crystals will have irregular and shutter control is via a Flack parameter is a twin scale groupings of diffraction spots simple Quickbasic programme. factor for an inversion twin. and irregular spacings on lattice Flack requires a standard lines. The presence of disorder The first speaker after lunch was uncertainty of 0.1 before any can be indicated by weak David Watkin from the

13 Report - 2002 CCG Autumn Meeting March 2003

went on to describe trashing the very fast data set by randomly perturbing the data, computing new observed intensities, or deleting half the data. In each case, the relevant results of the refined structures (e.g. C-C bond lengths) were good. He concluded that random errors were less damaging to a A few adjustments had to be made... refinement than systematic ...but the food was outstanding! errors and that having high redundancy is a good safeguard against errors. University of Oxford on “Weak he collected the data. Split Sandy Blake of the University of Data can still be Good Data”. diffraction peaks revealed Nottingham spoke next on the David started by noting that CCD twinning, and Mike described his topic “Are Difficult Structures detectors have revolutionised successful disentangling of the Difficult to Publish?”. Limitations small molecule crystallography. twinning using the Gemini of the crystal can propagate into Crystal size is no longer such an program, and the subsequent a refined structure, so how can issue and absoption/scaling solution and refinement. we convince people that the programs such as SADABS can structure is worth publishing? cope well with large crystals. He Afternoon tea was followed by There may be a number of described a series of data sets Jonathon Charmant of the problems such as missing from a tetraphenylene crystal University of Bristol presenting hydrogen atoms, disorder and that were collected at the “Small Molecule Crystallography partial occupancies, twinning, recommended exposure time, a on a Big Molecule large residuals and significant slow exposure time, a fast and a Diffractometer”. A voids. In reporting the problem, very fast exposure time. It was diffractometer fitted with a it is important to identify it, found that there was very little rotating Cu anode generator, describe the action taken, and difference between the beam focusing optics and a large describe the outcome. While structures obtained for the slow, format CCD area detector has crystallographic and chemical recommended and fast exposure recently been installed at Bristol. journals have different times. For the very fast data Results show that small molecule requirements for reporting collection, where observed data samples that might otherwise be structures, we should ensure that was only marginally stronger earmarked for synchrotron study any one who reads the paper is than absent data, the structure can be successfully studied on a aware that there was a problem. was solved by cutting off the machine of this type. Jonathon weakest data. There was very described a number of hydrogen The University of Durham’s Mike little difference of chemical bonded network structures of Probert presented a case study relevance between the structures anionic coordination complexes “To Collect or Not to Collect - derived from the very fast data and organic cations where only That is the Question”. Mike was set and the stronger data sets; very small crystals (eg 60 x 60 x faced with crystals of (S)-(4,4,5,5- however, as the speed of the 20 microns) were obtained, but tetramethyl-1,3,2-dioxaborolan- data collection increases Ueq could be studied successfully 2-yl)-1-(N,N-diisopropyl) increases. David suggested that with this diffractometer. ferrocene carboximide which we could be doing 10-12 data failed to index under normal sets a day, but people aren’t The final speaker was Alice conditions, despite their good doing this as they don’t have the Dawson of the University of appearance. After examining capacity to process the data. He Edinburgh, whose topic was seven crystals on a Friday night

14 Report - 2002 CCG Autumn Meeting PCG Autumn Meeting

“Difficulties in High Pressure PCG Autumn Meeting of atoms of today, and the Data Refinement”. Diamond promise of tackling still bigger anvil cells may be used to put This autumn’s PCG meeting was problems in the future was crystals under up to 150kbar of held on December 11th at the particularly impressive. pressure; they make data University of Edinburgh on the processing and refinement very topic of “Complementary Paul McMillan’s (UCL/RI) challenging, however. The Methods for Crystallography”. presentation on the high diamonds used to apply the Thanks to generous sponsorship pressure structures of Ga3N4 pressure diffract strongly, in from the Edinburgh Physics followed on naturally from addition to the beryllium used as department and the PCG this has Stewart’s introduction, X-ray windows, making the to qualify as the best value emphasising the dual role of obtained diffraction pattern a meeting of 2002 - combining theoretical calculations and mixture of that of the sample, free food, free registration and experimentation in diamond and beryllium. Also, an excellent programme of understanding the pressure- access to reciprocal space is scientific presentations. temperature behaviour of these severely limited by the steel exciting materials. Paul showed body, a problem exacerbated by Dave Allan and Pam Thomas had how an elegant combination of the low symmetry of the put together an impressive line high pressure synchrotron X-ray majority of samples under study. up of speakers, with each talk and Raman studies have been The high pressure structures of emphasising a different crucial in unravelling the key acetic acid and Ti(OiPr)4 were experimental technique that can structural changes in the system. presented, and problems with provide information additional The complementarity of peak overlap, data to parameter to diffraction data, information different techniques was ratios and ADP’s blowing up which can often be crucial in brought home by the fact that were highlighted. solving otherwise intractable the number of Raman lines seen structural problems. Stewart for the high pressure form of This has been the largest Clark from Durham started the this material showed attendance at a CCG Autumn session off with a presentation immediately that the true unit meeting to date, and many entitled “Calculating the cell had to be larger than was people must be thanked for Structural and Electronic observed by X-ray diffraction their contributions to a highly Properties of Materials”, taking studies, in this case revealing a enjoyable, informative and the audience from “primary subtle incommensurate successful day. Thanks must go school” quantum mechanics superstructure. to the local organisers Jon Steed through to state-of-the-art DFT and Jamshed Anwar, ably calculations for periodic systems. The different length-scales of assisted on the day by Dave Stewart stressed the importance different techniques were also Turner and Carl Wallis, the of generating a addressed by Mark Smith session chairs Paul Raithby, “Crystallographic Computational (Warwick), Stephen Blundell Sandy Blake and Jon Steed, all Toolbox” especially as computers (Oxford) and Ian Reaney the speakers and to the become cheaper year on year (Sheffield). Mark emphasised organising committee. Extra while experiments become more how the local structural probe thanks must also go to Bruker- expensive! It was instructive to provided by solid-state NMR Nonius for generous sponsorship hear both the strengths and studies provides a wonderful and to Pfizer Ltd for sponsorship limitations of such calculations, tool to study both crystalline and that allowed for free registration and the importance of basic disordered materials. He gave an of all student participants. structural information in guiding extremely clear overview of the the theorist. The rapid progress information NMR can bring to Michaele Hardie of this type of calculation from bear on structural studies and problems containing 10’s of how improvements in sample atoms a few years ago to 100’s spinning speed and magnetic

15 PCG Autumn Meeting CCG Autumn Meeting 2003

field strength mean that even diffraction emphasised again the address, but also showing how difficult nuclei such as titanium importance of probing different their technique interacts with can now be studied. Particularly experimental length-scales to many of the others. It was clear impressive was a recent 17O DOR those observed using X-ray or from the meeting that the best study on Ferrierite by Bull and neutron diffraction. In the structural science will only result co-workers in which the 10 perovskite materials Ian from applying a battery of crystallographically unique, discussed, short range order and modern techniques. The meeting though chemically similar, O defects are often of crucial was very well attended and the environments in the structure importance in determining the PCG’s thanks go to Dave Allan could all be resolved (L.M. Bull et functional properties of the for the local organisation, the al., J. Am. Chem. Soc., 2000, 122, material. His example of the Edinburgh Department of 4948). composition dependence of the Physics for sponsorship, and the structure of Ca1-xSrxTiO3 speakers for an excellent Stephen Blundell gave an materials showed the afternoon of talks. excellent overview of a different importance of complementing local probe - the muon. Although bulk powder diffraction John Evans each us of apparently receives up measurements with the local to 10 muons per minute hitting probe provided by electron our fingernails from cosmic rays, diffraction. CCG Autumn Meeting muon spin rotation 2003 spectroscopists require slightly Mike Glazer took length-scales higher fluxes, and frequent to the other extreme, and spoke The next CCG Autumn Meeting pulsed neutron sources such as about one of the “forgotten” or will take place at Accelrys Ltd, ISIS where approximately 1% of “ignored” areas of Cambridge Science Park, the proton beam is used to crystallography - birefringence Cambridge on Wednesday 12 produce muons (that’s where all studies, which were the mainstay November 2003. The title of the the neutrons get lost!). In of crystallographers before X- Meeting is "Beyond Refinement contrast to scattering techniques, rays. Mike showed how modern - What Happens Next?" It will muons are implanted in a CCD based birefringence deal with issues such as material (one plays darts rather equipment, computationally- validation and the dissemination than squash) where their coupled to elegant false-colour of results. The following have so precession round magnetic images of the data, can give far agreed to speak at the moments and the resulting wonderful insight into many Meeting: anisotropy of positron emission aspects of crystallography gives an extremely sensitive ranging from phase transitions Kirsty Anderson (RSC) magnetometer capable of in minerals through to the measuring local fields. The quality of protein crystals and Richard Cooper (Oxford) consequent ability of muons to strain in diamond samples. The differentiate, for example, a ability to “see” a whole phase John Davies (Cambridge) uniformly weak magnetic sample diagram in a single set of optical Tony Linden (Zurich) from a non-magnetic material measurements on a single with small magnetic impurities, sample with a compositional Peter Murray-Rust (Cambridge) and to detect phase segregation gradient was particularly in manganites provide wonderful impressive. More details will appear at examples of the muon’s ability to http://bca.cryst.bbk.ac.uk/BCA/cc provide otherwise inaccessible Overall, this was an excellent g/ccg.html and in information. and instructive meeting, with Crystallography News. If you the speakers not only have any enquiries about the Ian Reaney’s talk on the highlighting the individual Meeting e-mail applications of electron techniques they’d been asked to [email protected].

16 BSG Protein Crystallography March 2003

BSG Protein bathrooms. Notwithstanding, the flowed, some interesting Crystallography Summer lectures began with a short structures were built and School introduction by Leo, who destroyed, once again instigated enthralled us all with his by Airlie McCoy, and a guest The date was Sunday 1 September, comments that the week was very speaker, Professor Judith Howard and forty postgraduate intensive and not to worry if we FRS spoke. The talk was macromolecular crystallographers didn’t understand it all. motivational indeed. Speaking of were flocking to Clifton Hill her one-time supervisor Dorothy House, their home for the next This was how the week proved to Hodgkin, Professor Howard five nights in Bristol, for the 9th be, with the macromolecular concluded with a comment of hers BCA Protein Crystallography crystallography processes on those who stay in science, Summer School. The mood was explained from beginning, with “Some people will live greatly and one of excitement juxtaposed with the expression of protein, to the achieve modest things but I hope trepidation. Excitement because of end, with structure deposition. some of you will live modestly and what we were attending and the Though the lectures were new friends we would all meet intensive, each proved very and trepidation for that evening informative and most, interesting. we were all due to present a five One highlight had to be the minute summary on our research attempt (successful … I think) by and answer questions. Airlie McCoy to describe maximum likelihood using real and Before this however, was the first imaginary, any numbered side die dinner and for most of us our first you would like to imagine. glimpse at the six course tutors. They were introduced as Mark Banfield, Leo Brady, Jon Cooper, achieve great things”. Elspeth Garman, Airlie McCoy and It was now Friday 6 September, Martin Noble, a veritable feast of and forty postgraduate knowledge that we were all to macromolecular crystallographers benefit from over the next six were flocking from Clifton Hill days. Unfortunately, dinner was all House, their home for last five too brief and it was time for the nights in Bristol, informed and presentations to begin. enthralled by what they had heard. The mood was one of In reality, these were pain free Though the week was meant to happiness and excitement. with each attendee realising that inform, a suitable amount of Happiness for new friends made we all knew similar amounts, alcohol was consumed during a and new challenges to be met, albeit in different areas within the social program that ran alongside and excitement for new challenges field. People began to relax and the lectures. The Monday evening to be met and for the British the drink started to flow, as it saw a cruise around the Bristol crystallographic community of continued to do for the rest of the harbour, which included just a few which we all now felt a part. week. stops at pubs. Wednesday afternoon was free time, enjoyed, Finally, on behalf of everyone The lectures began bright and by those rather too energetic and that attended the school I would early Monday morning, after what health conscious, with a game of like to thank the course tutors for most people proved to be a softball, followed by some very for such an informative and cold shower and a battle with strong cider to wash any benefits highly enjoyable week. wasps that seemed, rather of the exercise away. Finally, the unfortunately, to love the warm Thursday evening saw the Ben Gale damp conditions in the conference dinner, where wine

17 Synchrotron Radiation Science March 2003

Summer School in microscopy, polarisation and Synchrotron Radiation magnetic effects; applications in Science chemistry, earth and environmental sciences, physics, 27 participants gathered in biology, medicine, and Chester at the end of August for a engineering. Daresbury 10-day course covering both Laboratory provided many of the theoretical and practical aspects speakers, particularly on the basic of SR and its applications. SR topics, but major users of SR ‘Students’ (actually ranging from from British universities were also new postgraduates to academic well represented, especially in Seeing real-life SR work on one of the describing many of the scientific experimental stations at Daresbury and central facilities staff) were Laboratory. drawn from many different applications. countries, mainly in Europe, but Chester College was, overall, a also including Canada. The course Discussions continued well very good venue for the first was sponsored by some of the UK beyond the timetabled sessions, week. The lecture facilities were research councils (particularly by through meal-times and other excellent, and there was plenty of breaks, and into the choice of activities for the social evening social programme. The college’s food programme, which also was good and generous, and the provided welcome accommodation perfectly relaxation; activities adequate and convenient. included exploration of Sharing the site with some other some of Chester’s rich residential parties added to the history, a boat trip, a variety, though the behaviour of refreshingly informal a visiting group of young reception by the Lord Canadian football players left Mayor, and some much to be desired; our Canadian excellent meals. The school participants disclaimed all The hard work is done! Relaxing at the closing dinner. students showed their responsibility, of course! engagement and EPSRC and CCLRC) and the enthusiasm for the whole school A free day at the end of this first European Union, enabling many programme right from the week was used in various ways; students to attend with reduced beginning, with virtually full some visited Liverpool (with or no cost. attendance at every session transport provided), others (scientific and social). In fact, ventured into North Wales or The school began with a week in many of the most interesting stayed in Chester. Following this, Chester, during which a variety of questions came from those in we reconvened, this time at speakers gave informal lectures disciplines lying outside the Daresbury Laboratory, for three and seminars on SR basics (theory, particular session topic; it was days of practical work. Groups of instrumentation and operations), very encouraging to hear students 2-6 students spent half-day theory and practice of scientific of biological science, for example, periods working on several of the techniques, and wider say how interesting they had experimental stations of the SRS, applications. The topics included a found the explanation of sampling the delights of guide to ‘SR-speak’, historical engineering strain measurements, diffraction and spectroscopic developments and future and to have favourable comments techniques as well as having a prospects; properties of SR, on medical imaging and general tour of the facility and storage rings, optics and biological spectroscopy seeing how it was operated. We detectors; a range of diffraction presentations from physicists. were enormously helped by the and spectroscopic methods, dedication and hard work of the

18 Synchrotron Radiation Science 2003 AGM of the BCA

station scientists and other British Crystallographic Daresbury Laboratory staff. 2003 Annual Association Accommodation was conveniently at the hostel, where the breakfast General Meeting Minutes of Annual General was voted a great success, Meeting held on Wednesday, 27th especially compared with the of the BCA March 2002 at 1600 in room C16, evening meal at the site Pope Building, University of restaurant (regular SRS users The Annual General Meeting of Nottingham. The President (Chris won’t be surprised to read this!); the British Crystallographic Gilmore) in the Chair. buffet lunches and a final dinner Association will be held at 16.30 at a nearby Chinese restaurant on Wednesday 16 April 2003, in 85 members were present. One meant that we weren’t entirely the University of York minute’s silence was observed in reliant on the usual catering, memory of Max Perutz, Helen however. A final seminar was Agenda Megaw and Charles Taylor. given by Gerd Materlik, Chief 1. Approval of Agenda Executive of the Diamond project, 1. Approval of agenda. The the new UK synchrotron radiation agenda was approved 2. Apologies for absence source.

3. Minutes of the last AGM 2. Apologies for absence. Anonymous questionnaires (published in this issue of Apologies for absence had been showed that the students very Crystallography News). received from Margaret Adams. much enjoyed and benefited from the school. Some very 4. Secretary's Report to Council 3. Minutes of the previous AGM. helpful comments were received, (published in this issue of These had been published in the that will help in the planning of Crystallography News). December 2001 issue of the next event, currently Crystallography News. Chick earmarked for the late summer of 5. Northern Networking's Wilson wished to record that he 2004, when we expect to run a Report. had been present and certainly similar school. Many of the had not apologised for absence. students will be at the BCA Spring 6. Report of the Treasurer to Paul Raithby proposed that the Meeting in York, when it is include Presentation of the Minutes be approved, seconded expected there will also be a brief Accounts for 2002 and the Paul Fewster. presentation about the school at Examining Accountant's the Education SIG session. Report. 4. Secretary’s Report. The secretary, Christine Cardin, The joint directors of the SR 7. Acceptance of the Accounts presented her report, which had Summer School were Bob Cernik been published in the March 2002 8. Elections to Council (Daresbury Laboratory) and Bill issue of Crystallography News. Clegg (Newcastle University and President (manifestos in this issue of Crystallography Daresbury), but a great deal of 5. Northern Networking report. News) the really hard work was done by This report was presented orally. Treasurer Alison Mutch (Daresbury), for Gill Houston said that there were Ordinary Members (3) whom there was a particularly now 948 members, broken down hearty round of applause at the into 746 ordinary members, 68 8. Appointment of Examining closing dinner. We thank her, and retired, 134 students, 31 life and 9 Accountant for 2003. other colleagues, very much for honorary. In terms of groups, making this such a resounding 9. Any other business there were 284 BSG members, 264 success. CCG members, 119 PCG members, Christine Cardin 153 IG members and 128 members Bill Clegg Secretary to Council with no specified adherence. The

19 2003 AGM of the BCA March 2003

work of the office was carried out David for his tireless work on Meeting bursaries the following by Euan Woodward (Spring behalf of members, and Sheila spring. Meeting), assisted by Yvonne, Gould proposed that the accounts Kirsty (bursaries) and Mark. There be accepted. This was seconded by Chick Wilson - some of the were no questions for Gill. She Harry Powell. meeting proceeds should be was thanked by Chris Gilmore . published and negotiations were 8. Appointment of Examining underway with Taylor and Francis 6. Treasurer’s report. The Accountant for 2002. David Taylor publishers. Treasurer, David Taylor, presented said that The Young Company a detailed report, which is had been proposed as accountants The idea of having a Chartered published separately. Points for 2002, with a fee of £1600. Paul Crystallographer grade of BCA highlighted were, under Raithby proposed that we accept membership was discussed. The expenditure, that £3 of each BCA this, seconded by Richard Pauptit. majority felt this was attractive membership subscription goes to but unworkable in practice. the International Union of 9. AOB. The future of the Spring Crystallography, as we are the Meeting was discussed, against a There being no further business single national organisation background of concern about the the meeting closed at 1650. representing crystallography in cost of the meeting (for which these islands. This is a large there is no major financial fraction of the current subsidy), the length of the subscription, which the Treasurer meeting, and the low attendance Secretary’s Annual Report is reluctant increase for by the biological community, to the AGM 2003 administrative reasons. Second, at worrying because this is the the Reading Spring Meeting there largest Group within the BCA. First, the composition of Council. had been a big overspend on Points raised included: This year has been one of stability speakers’ expenses, largely due to for Council - there were no the provision of complete Pierre Rizkallah - is it cheaper to elections in Nottingham, and so expenses for all speakers without have the meeting after Easter? the list of Council members for a requirement that they stay for the year looks very like last year. the whole meeting, leading to Claire Wilson - would it be unnecessary wastage on unused cheaper to have the meeting in a Chris Gilmore (President), Paul accommodation etc. The Treasurer fixed venue? Would it be better to Fewster (Vice-President), David recommended a much stricter have a 2.5 day meeting? If so, Taylor (Treasurer), Christine policy in future. should there be more parallel Cardin ( Secretary) - the Officers sessions? Should there be an 7. Acceptance of the accounts overall theme? Margaret Adams, Jeremy A general point highlighted was Cockcroft, Paul Raithby - Ordinary the complexity of presenting an Roy Copley - Would exhibitors be Members overall financial picture given that happy with a shorter meeting? there are separate Group Would industrialists prefer this? Harry Powell (CCG), John Evans accounts. In questions, David was (PCG), Chris Frampton (IG), Andrea asked whether in future he could Richard Pauptit - the meeting Hadfield (BSG) - the Group present an overview of Group should be better advertised. Who Representatives finances alongside the detailed should be responsible for this? breakdown he had just presented. Chick Wilson and Paul Barnes (co- Members would like an overview Student bursaries should be opted) of the whole financial picture. properly publicised and new David said that the Group students made aware that by Bob Gould and Kate Crennell (ex accounts had full details for all the joining at the start of their courses officio as Editor of Crystallography Groups. Chris Gilmore thanked they would be eligible for Spring News and as Education Officer)

20 2003 AGM of the BCA March 2003

We are grateful to Richard excellent poster, and by now your under the local organisation of Pauptit, Peter Moody, Nick Keep lab should have several copies, Sandy Blake and Claire Wilson, and Eleanor Dodson, who have including one with this issue of was a financial and scientific helped to represent the BSG Crystallography News. If not, success, and we thank them very during Andrea’s maternity leave. please contact the Administrative much for their hard work in As the largest subject group, we Office. It is a particular concern cooperation with Euan Woodward must have strong representation that non-members do not receive of Northern networking. We look on Council from BSG. There will Crystallography News and forward to the York meeting, 15- be big changes after the York therefore miss the main publicity 17th April 2003. meeting - the President, Treasurer for the Spring Meeting. A suitable and three Ordinary Members all poster design would help here. We have three new Honorary Life reach the end of their terms of September is the best time of year Members, Professors Michael office in 2003, and we thank them to add new memberships, at the Woolfson, Andrew Lang and Jane for all their hard work on behalf start of the academic year. So far Brown, and we welcome of members. Nominations for all there are no plans for top-up fees nominations for more. positions close two weeks before to members, as the Treasurer Constitutionally, we are allowed the AGM (see the separate points out that the cost of to have 20 such members. Announcement of Elections). administering a membership fee increase is too high. Membership It is a pleasure to report that a Council met twice, in Nottingham subscription therefore remains a Damehood was conferred on after the Spring Meeting and in bargain, and cost cannot be a Professor Louise Johnson in the Birkbeck (London) in September. reason not to join. New Year Honours list. More On both occasions, there was a sadly, we lost two members with long agenda, and there is never Four excellent issues of the deaths of Harold (‘Hal’) Taylor enough time for detailed debate. ‘Crystallography News have and John Robertson. Issues which continue to concern appeared thanks to the hard work Council, and which should be of the new Editor, Bob Gould. This Finally, we are a voluntary discussed at the AGM, include the is now a professional publication organisation which nevertheless possible introduction of with a wide readership, which is presents itself to the outside Foundation Membership, the now seen is a magazine members world as a professional body. UK large task of maintaining a quasi- are happy to display as crystallographers underpin more professional website, and whether representing their interests. We disciplines than ever each year. we have now got it right with the thank both Bob and the previous The BCA is the single body which Spring Meeting format. The Editor, Jo Jutson, for their sterling represents UK crystallography Northern Networking contract services. internationally and to the wider comes up for renewal in June scientific community, and must 2003, and Council will have to All four Groups held meetings, continue to be a coherent and take decisions in that area in York. already reported in representative umbrella A contract has been agreed for ‘Crystallography News’.Themes organisation for us all. This is the publication of part of the were ‘Sample preparation’ (IG), currently achieved with the Spring Meeting proceedings in the ‘Dealing with Difficult Data’ minimum of professional journal Crystallography Reviews. (CCG), ‘Complementary administrative support and with Chick Wilson is Guest Editor of the Techniques applied to the maximum of cheerful inaugural BCA Review Symposium Crystallography’ (PCG), and volunteer labour. So, thank you to issue. ‘Structural Studies of all who have helped. It always Macromolecular Assemblies’ feels that the whole is greater On membership, we now have (BSG). The Protein Crystallography than the sum of the parts. about 1000 members, but this School was held in Bristol, number could be even higher. organised by Leo Brady. The last Christine Cardin Chick Wilson has designed an Spring meeting in Nottingham, Secretary to Council

21 News from the BSG March 2003

Biological Structures There will also be a meeting of the News from the Group Sessions at BCA Education Special Interest Group Biological Spring Meeting before a wine reception. York 15th-17th April 2003 Wednesday 16th April Structure Group This year the Spring meeting has Parallel Sessions been reorganised into a condensed This year under the umbrella title format, to keep delegate costs of High throughput, Databases and down and to take up less of your Data mining the talks organised by Easter holiday. This is particularly in the BSG will cover topics including response to feedback from the crystallisation (Julie Wilson, Marek biological crystallographic Brzozowski), phase determination community. Another new feature (George Sheldrick), automated this year is one-day registration. building of protein models (Victor Whilst the whole meeting has Lamzin). There will also talks about sessions which should be of interest structural genomics (Yeast, Herman to crystallographers of all van Tilbeurgh), information descriptions, the sessions organised management for high throughput by the BSG are centred around the structural biology (Robert Esnouf) Wednesday when the BSG AGM and Data Mining (Tom Oldfield, will be held, as well as the European Bioinformatics Institute). conference dinner. We look Biological Structure forward to seeing a lot of you On Wednesday we will also hold Group Logo there. the BSG Annual General Meeting at lunchtime, and the BCA AGM Following the competition last BSG sessions organiser, to whom after tea. The Max Perutz year, a new logo (see head of scientific enquiries/comments Memorial Lecture will be given in article) has been adopted by the should be addressed: the early evening by Venki Biological Structure Group. Dr. Gideon Davies E-mail: Ramakrishnan, followed by the [email protected] Conference Dinner.

Biological Structures Late registration (including day Thursday 17th April Group Winter Meeting registration) is still available for this After last year’s successful 2002 meeting after the deadline of workshop there will be a CCP4 March 10th. For details, see the workshop on Thursday morning The Winter Meeting of the BCA Website. including recent developments and British Crystallographic overview of CCP4 software. This Association, Biological Structures Tuesday 15th April. Plenary will be followed by a session of Group: “Structural Studies of Session: High Throughput, general interest on Synchrotron Macromolecular Assemblies” was Databases and Data mining Radiation highlighting the cutting- held at the University of Warwick The meeting starts with an edge science which takes place at on 13th December 2002. A wide afternoon of plenary lectures, one synchrotrons in fields from biology range of systems, including from each special interest group through physics and chemistry to protein/protein, protein/nucleic within the BCA. These are designed science, and a meeting of the acid and membrane protein to be of broad appeal across the DIAMOND Special Interest Group complexes were covered. A crystallographic community. to get an update on the meeting report in this issue of Christian Cambillua will be talking development of beamlines of crystallography news describes about structural genomics in a interest to the crystallographic the sessions in more detail. medium sized laboratory. After tea community. BSG will hold an oral poster session.

22 BSG AGM BSG Winter Meeting 2003

Biological Structure Group Biological Structures Through the year there were 18 AGM Group Winter Meeting applications for Arnold Beevers 2003 Bursaries. Two were rejected, This will be held at the BCA Spring one on membership grounds and Meeting as usual. A provisional The BSG winter meeting will be the other because of previous agenda is published below. The held in London this year in awards. 16 bursaries were chairman, secretary/treasurer and December, on a topic to be awarded totalling £4,000. vice chairman posts are all due for finalised. Details will follow. re-election this year. Committee Conference details: posts will also be becoming vacant. • XIX - IUCr Congress, Geneva. Please send nominations for any of Bursary Report 2002 - • Pneumococcal - 3rd these posts to Andrea Hadfield From the Treasurer International Symposium on along with additional agenda items Pneumococci and to the Secretary by 31st March Several generous donations have Pneumococcal Diseases, Alaska, ([email protected]). boosted the Arnold Beevers USA. Bursary fund by over £1200 this • 223rd ACS - 223rd American Twentyfirst Annual General year. A GIFT AID refund of £708 Chemical Society Spring Meeting has also been allocated to the Meeting, Florida, USA to be held on Wednesday 16th fund. • CRYSTENG - Crystal March at 12:00 during the BCA Engineering Communications 2003 Spring Meeting at York The Nottingham Spring Meeting Discussion Meeting, Bristol University saw the award of bursaries •IMA - International totalling £5,400 to 30 students Mineralogical Association Provisional Agenda from 13 Universities. For the first Conference, Edinburgh. 1. Minutes of 2002 annual meeting time 17 of these Bursaries were (Nottingham) commercially sponsored. The BCA Through the year “good works” 2. Matters arising on the minutes is grateful to the following have benefited from BCA funding. 3. Chairman's Report - Dr. Richard organisations for this valuable Pauptit support: Bede, Bruker, Hampton, £500.00 Schools Crystal Growing 4. Secretary/Treasurer's report - Dr. ICDD, PANalytical, Mar, Oxford Competition. Details of the Andrea Hadfield Cryosystems and Syngenta. Bursary scheme can be found 5. Committee Membership and under Membership on the BCA Officers (2003-2004) web site. 6. Any Other Business Surname Institution Conference Award Mr T S Lyford University of Warwick XIX IUCr £250.00 Current Officers and Committee Mr E A Collier* UMIST XIX IUCr £250.00 Chairman Dr G M Rosair* Heriot Watt University XIX IUCr £350.00 Dr. Richard Pauptit (2000-2003) Miss J E Saunders Dept of Biological Sciences XIX IUCr £250.00 Vice-Chairman Mr J W Murray* Oxford University XIX IUCr £250.00 Dr. Jim Naismith (2000-2003) Dr I R Evans University of Durham XIX IUCr £350.00 Mr G M Day UCL XIX IUCr £250.00 Secretary/Treasurer Miss K M Heslop University of Bristol XIX IUCr £250.00 Dr. Andrea Hadfield (2000-2003) Mr A Angeloni University of Bristol XIX IUCr £250.00 Webmaster Miss R A Baber University of Bristol XIX IUCr £250.00 Dr. Martin Noble (1998-2005) Mr P A Crawford University of Bristol XIX IUCr £250.00 Dr. Andrew Leslie Mr B D Salt University of Bristol XIX IUCr £250.00 Dr. Nick Keep Mr C Bent* University of Glasgow Pneumococcal £200.00 Dr N Blagden University of Bradford 223rd ACS £200.00 Dr. Harry Powell Dr A L Gillon* UMIST CRYSTENG £200.00 Dr. Jon Cooper Dr A R Oganov* University College IMA £200.00 Dr. Vilmos Fulop * Reports from these bursars have appeared in Crystallography News. Dr. Katy Brown

23 BCA Spring Meeting 2003 - York Timetable March 2003

08.30 hrs

Parallel Session High Throughput, Parallel Session : Parallel Session High Databases and Data Energy Diffraction Phase Identification BCA Council Meeting 09.30 hrs - 10.30 hrs Mining in Chemistry principles and Biology

10.00 hrs Coffee/Exhibition 10.30 hrs …….…...1 .00 hrs Parallel Session High Parallel Session High Throughput, Parallel Session High Throughput, Plenary Session : High Throughput, Databases and Data Databases and Data Energy Diffraction Databases and Data Mining in Chemistry Mining in Biology Mining Henning Poulsen and Industry Mike Hursthouse

12.00 hrs AGM Physical AGM Biological Crystallography Group Structures Group

12.30 hrs Lunch/Exhibition Lunch/Exhibition 13.00 hrs

3.30 hrs Parallel Session High Parallel Session : Throughput, Plenary Session : High Throughput, Databases and Data Phase Identification Mining John Faber Databases and Data practice Mining in Chemistry Christian Cambillua Parallel Session Parallel Session Discussion on the Phasing and Model Rietveld Method building in Biology

AGM Chemical AGM Industrial Crystallography Group Group

15.00 hrs Tea/Exhibition Tea/Exhibition

15.30 hrs

Parallel Session : Prize lectures Parallel Session BSG Phase Identification PCG & CCG Session Workshop with PCs .

Introduction to powder Oral posters PCG, IG and diffraction CCG and BSG 16.30 hrs BCA AGM 16.30 hrs - 17.15 hrs

17.00 hrs 17.30 hrs-18.30 hrs Max Perutz Memorial Lecture Education SIG Venk Ramakrishnan introduced by David Blow

18.00 hrs Dinner

19:00hrs 19:30 hrs Conference Dinner Poster/Exhibitors Wine Reception

24 BCA Spring Meeting 2003 - York Timetable March 2003

Commercial Exhibition

A record breaking commercial exhibition is an important feature of the Spring Meeting. At York Parallel Session Parallel Session Parallel Session CCP4 we have 14 exhibitors confirmed with some Crystallograpgy for Structures with Z'>1 Quantitative Phase Workshop Technology Analysis exhibiting for the first time. Prime positions have seating areas overlooking a lake and feature some of the largest display spaces ever seen at our

Coffee/Exhibition meetings.

Exhibitors include:

Parallel Session Parallel Session Parallel Session Crystallography for Synchrotron Quantitative Phase Anachem Technology Radiation Analysis Bede Scientific

Beevers Miniature Models

Bruker AXS 12:00 to 12:45 hrs DIAMOND SIG CCDC

deCODE genetics Lunch/Exhibition ICDD

IUCr

Parallel Session Parallel Session Parallel Session Molecular Dimensions Structure Solution CRYSTALS Quantitative Phase from Powders Workshop with PCs Analysis Oxford Cryosystems

Oxford Diffraction

PANalytical Tea Rigaku/MSC

Roentec GmbH

Parallel Session Parallel Session Structure Solution CRYSTALS This is the only meeting in the UK this year which from Powders Workshop with PCs gives you the opportunity to update your product knowledge from such a diverse range of suppliers. Registration, refreshment breaks, lunch and the posters are all in the exhibition area.

BCA Council Meeting 17.00 hrs - 19.00 hrs Check out the Spring Meeting WEB pages for the latest information and to download an Exhibition Plan. With one day registrations on offer, can you afford to miss this exhibition? The excellent scientific sessions are the bonus that warrant the full three days of your time!

25 Did you know? CCG AGM

Chemical nominations is Wednesday 9th Crystallography Group April 2003, i.e. 7 days before the AGM AGM. Nominations may be made by e-mail; they must be Did you The Annual General Meeting of supported by no fewer than two the Chemical Crystallography members of the Group and Group will be held on should be accompanied by the Wednesday 16th April during the written consent of the nominee. BCA Spring Meeting at York, know? starting at 14:30. Final details of Current Officers and Committee the agenda and venue will (term of office) appear on the CCG website • The membership section of (http://bca.crystal.bbk.ac.uk/BCA/ Chairman: the BCA website has been CCG/agm03.html). Items for Professor Paul Raithby (2001 - 2003) updated to include inclusion in the agenda are downloadable forms for invited and should be sent to the Deputy Chairman: Membership, Gift Aid, Secretary of the CCG to be Dr Sandy Blake (2001 - 2003) Donations, Bursaries and received no later than individual ECA membership. Wednesday 9th April 2003. Secretary/Treasurer: Dr Harry Powell (2000 - 2004) • You can keep the BCA Call for nominations informed of changes to your Elections will be held for the Committee: membership details by filling positions of Chairman, Deputy Dr Simon J. Coles (2001 - 2004) out an online form. Chairman and one ordinary Dr Richard Cooper (2002 - 2005) member of Committee. The Dr Michaele J. Hardie (2002 - 2005) • The extra numbers on the present incumbents (Chairman: Dr Georgina M. Rosair (2002 - 2005) address label of this edition Professor Paul Raithby; Deputy Dr. Jonathan W. Steed (2000 - 2003) are your Membership Chairman: Dr Sandy Blake; Dr Simon J. Teat (2002 - 2005) Number. Member of Committee: Dr Jon Mr Duncan M. Tooke (co-opted Steed) will each have served a Student Representative) (2001 - 2003) • You can check if you are full term and are not eligible for Harry Powell registered for the BCA Gift re-election to the same posts (see Aid scheme by checking your rules 12 and 15 of the membership number against Constitution). The deadline for a list linked form the Gift Aid section.

• You can now calculate the value of gift aid to the BCA using a JavaScript routine.

• Gift Aid has added almost £1400 to the Bursary fund in the last two years and only 20% of members are registered.

David Taylor

26 No Crystallography! From the Secretary

No crystallography in UK funding it is only making CDs for crystallographic interests. But we secondary schools! topics which are in the National cannot afford to elect a Curriculum for physics. figurehead; the president has to Last December I went to a Unfortunately this does not chair the Council meetings and meeting at the Institute of include crystallography, nor any play a leading role in developing Physics (IoP) to learn more about mention of condensed matter the BCA still further. Our very their project to provide CD based and materials science. So all our distinguished and hard working Resources for physics teaching in efforts to interest younger past Presidents have been - the lower forms of secondary children in primary schools in schools with pupils in the age crystal growing will be wasted 1982-1984 range 11 to 14. Apparently most because there is no obvious way Professor David Phillips to maintain their interest physics graduates find more 1984-1988 through the secondary schools attractive employment than Professor David Blow school teaching. This means that and on to university. One teacher the physics content of the at the IoP meeting thought that 1988-1990 National Curriculum is often 'materials' might be covered by Professor Michael Woolfson taught by teachers who have not the chemistry topics of the 1990-1992 studied physics at University. National Curriculum, but he was Dr Bob Diamond They may not understand the not sure, and thought there was 1992-1996 concepts very well themselves no crystallography. Professor Judith Howard and are understandably nervous about presenting these topics to 1996-2000 the students. To help these How can the BCA get Professor Michael Glazer teachers, the IoP is funding the crystallography into the production of CDs based on National Curriculum? Despite these dates, the topics such as 'Electricity and President is elected for a single Magnetism' or 'Light'. They are Come to the Education Session at three year term, as is shown by to be made by experienced the BCA Annual meeting in York the following extract from the physics teachers and will include to suggest what the BCA might Statutes sections on 'Common do to foster an interest in misconceptions' , 'Frequently crystallography at all levels of the Elections shall take place as Asked Questions (FAQs)' as well UK educational system. follows: as draft overheads for presenting the topics, worksheets for the Kate Crennell a. Elections of Officers and pupils and pages to show pupils Ordinary Members shall take the relevance of the topic to place at an Annual General their everyday lives. Workshops From the Secretary - Meeting of the Association. will be held to show the teachers Announcement of how the CDs can be used as an Elections to Council b. Each elected member of additional resource in their Council shall serve from the teaching. Old hands will know that we end of the Annual General elect our Officers and Council Meeting at which the election This seemed to be an excellent members by secret ballot at our took place until the end of the project. I was about to volunteer AGM during the Spring Meeting. third Annual General Meeting to make a CD on the relevance of This year is the Big One in this following the election. crystallography to modern sense - we will elect a new technology when I discovered President. The President serves c. The President shall normally that this project cannot try to for three years, and should be a serve for one three-year term cover any topic from the whole person that members feel can only. of physics. With its limited represent a broad swathe of

27 From the Secretary Professor John R Helliwell

d. No person shall serve more Statement by Professor development research has than two consecutive three- John R Helliwell involved the SR, and now neutron, year terms in the same Laue method and the use of SR capacity. I am keen to offer myself to serve anomalous scattering in the BCA as its next President. macromolecular crystallography. e. No person shall serve more than three consecutive three- I have been involved with the BCA As a specific proposition I am keen year terms in any elected from its inception in 1982. This has to share my thoughts on the capacity. included being an active setting up of what I would call for participant at many BCA the moment BCA ‘Methods Other Council vacancies this year Conferences, as a Council member Groups’, which I envisage would are for Treasurer and for three including as the BCA’s Vice cut across and underpin our BCA Ordinary Members. President from 1989 to 1993, and core Groups (BSG, CCG, PCG and as a local organiser of the BCA ICG), and complement the new Please send your properly Spring Meeting Conference in diamond and Education SIGs. Thus seconded nominations to me as 1993. My students and staff have Methods Groups could be soon as possible. I will accept also essentially attended all of the convened on eg: nominations until two weeks BCA Spring Meeting Conferences, before the date of the AGM on and various Autumn Group 1. Software and Databases. 15th April 2003. If you nominate Meetings, year-on-year. They offer 2. Instrumentation and someone, it is your responsibility terrific value for money and a Experimental Techniques. to make sure that the person you great educational experience, in 3. Time-resolved and Perturbation nominate is willing to stand for breadth and depth, in Structural Studies including non- election. crystallography. crystalline techniques such as the various spectroscopies. [Involving Two nominations have been In recent years I have gained other structural techniques such as received so far for the office of experience in the global scene NMR in the BCA is perhaps a bold President, and statements from including as IUCr’s Editor-in-Chief step but witness the success of the each of them follow: of Acta Cryst since 1996, and as recent RSC Faraday Discussion EinC thereby also a member of Meeting on Time-resolved Professor John Helliwell, IUCr’s Finance Committee. I was chemistry organised by Prof Chick Professor of Structural Chemistry, also a JSR Main Editor between Wilson and myself and also the University of Manchester. 1994 and 2000. Since 1999 I also BCA CCG Manchester Autumn Nominated by Professor Paul have served as the ECA’s Founding meeting of 2 years ago, also in Raithby and seconded by Dr Chair of its Instrumentation and Hulme Hall, on Complementary Naomi Chayen. Experimental Techniques (IET) SIG. techniques organised by Dr I was joint organiser of the ACA Madeleine Helliwell.] Professor Chick Wilson, Head of Transactions Symposium in Buffalo the Crystallography Group, ISIS in 1999. I led the UK delegation to At each BCA Spring Meeting these neutron sources at the the IUPAB General Assembly in Methods Groups would meet. Rutherford Appleton Laboratory. New Delhi, India in 1999. They should/would include people Nominated by Professor Chris who have not so far committed Gilmore and seconded by Dr My science interests are broad but time to BCA events. Christine Cardin. encompass especially biological Overall I know I have much to crystallography and methods. build on from the leadership and Christine Cardin Specifically my research work has work of all the previous BCA involved crystal structure studies of Presidents. I hope then that you enzymes, lectins and of the would give me the chance to make carotenoid binding protein my contribution to the BCA from crustacyanin. My methods 2003 to 2006 as its next President.

28 Professor CC Wilson March 2003

Statement by Professor further cross-subject group emphasis on joint sessions C C Wilson Special Interest Groups is between the subject groups. important for the future of the However, I still feel that there It is an honour to be nominated BCA, and will work for their should be significantly increased for election as BCA President. As introduction if elected as competition for scientific slots at a longstanding active member of President. The cross-disciplinary the Spring meeting. The the BCA I believe that I have its nature of much of formation of SIGs would give interests at heart and would put Crystallography makes this step added impetus to this and offer my energy and enthusiasm into appealing. Examples of possible to the Programme Committee a helping the organisation move SIG areas might include: wider choice of proposed on from its present strong Supramolecular chemistry sessions with which to seek an position. There has been an (CCG/BSG): Structural solid state exciting and balanced increasing professionalism to the chemistry (PCG/CCG); Drug programme. With the Spring BCA, introduced during the design and interactions meeting being the key forum for tenures of recent presidents, (BSG/CCG/IG); High resolution the BCA as a whole, it is vital we which is essential to our diffraction (PCG/IG); Structure get both the science and continued good health as a solution from powders practicalities right, and make our major scientific association in the (PCG/IG/CCG); Crystallisation and meeting attractive to BCA 2000s. The consolidation of our polymorphism (BSG/CCG/IG). members and also to our previously part-time There will be many more ideas, colleagues in associated fields. organisation into the hands of and SIGs that embrace The introduction of the the professionals at Northern partnerships with related publication of the BCA Review Networking has been a positive organisations (e.g. CCP4, IoP & Symposium is another step experience, and it is our RSC groups, BACG) can also be towards increasing the impact of responsibility to work with our encouraged. The combination of the meeting. With our professional organisers to these cross-group SIGs in membership base there is no continue to develop the BCA in stimulating the Spring meeting, reason why the Spring meeting an appropriate manner for a with the successful role of the should not regularly attract 1000-member organisation. existing subject groups in attendances of 400+ to a vibrant organising more specialist and scientifically competitive In spite of our healthy position, meetings, workshops and programme. both in terms of our teaching events, represents to international standing and me a healthy way forward. Diamond influence and our finances The BCA can have a significant (stemming largely from the Spring meetings role in canvassing and success of the Glasgow IUCr Related to the above, I believe representing the needs of the meeting), I see there are still the impact of (and attendance UK crystallography community in issues we must address. There is at) our Spring meetings can be the development and still a sense of fragmentation substantially enhanced. Over the exploitation of the Diamond within the BCA that is unhealthy, past couple of years there has synchrotron. The new source will and our flagship event, the been a major discussion over the be of high relevance to all Spring meeting, is still not future directions of the BCA interest groups within the BCA, attracting the level of Spring meeting, centred around and for this reason we have attendance I feel it deserves. cost and duration on the one inaugurated the Diamond SIG. hand and scientific programme The work of this SIG should Special interest groups on the other. In the former, we develop as the plans for the As a means of mitigating against will be exploring at York a new source develop and act as a focus fragmentation, particularly structure for the meeting, while for informing, lobbying and within the Spring meeting, I on the latter there has been an representing the community. believe that the formation of attempt to give increasing

29 Professor CC Wilson Industrial/Physical Group AGM 2003

CCW Industrial Group AGM Elections will be held for My own background is as a 2003 Ordinary Members of the crystallographer and chemical committee. Nominations (with physicist using X-ray and neutron The 20th ANNUAL GENERAL name of seconder and note of diffraction, largely single crystal MEETING of the Industrial Group acceptance from the nominee) but also powder diffraction, in will be held at the University of for these positions should be sent the study of organic and related York on 16thApril 2003 at to the Hon. Sec. by April 9th, or structures. I currently head the 2:30pm. communicated to him in person Crystallography Group at the ISIS at the 2003 BCA Spring Meeting. neutron sources at the Nominations are sought for Rutherford Appleton Laboratory, Secretary/Treasurer and four Current Committee where I also head the Centre for committee members to serve for Chair: Pam Thomas (2002-2004) Molecular Structure & Dynamics, three years from April 2003. Deputy Chair: Paolo Radaelli and am Visiting Professor in (2002-2004) Chemistry at the University of Nominations, which shall be Honorary Secretary/Treasurer: Durham. My role at the central proposed by not less than two John Evans (2002-2004) facility gives me the opportunity members of the Group and shall Committee Members: Dave Allan, to see a wide range of Structural be accompanied by the written Jeremy Cockcroft, Steve Collins, Science, and to track the trends consent of the nominee, shall be Jon Goff, Sue Kilcoyne, Jonathan in a range of areas - my recent sent to reach the Honorary Wasse appointment as Co-editor of Acta Secretary of the Group not later Cryst B will consolidate this. than seven days before the John Evans Within the BCA, of which I have Annual General Meeting. (Hon. Secretary/Treasurer) been a member since 1986, I have been a member of the Phil Holdway Committees of both the CCG and Hon. Secretary/Treasurer PCG (the latter as Secretary/Treasurer), and have been a member of Council since 1997. I am currently UK Physical Crystallography Councillor to the European Group AGM 2003 Crystallographic Association. Since1998 I have organised the The Annual General Meeting of Abstract submission and the Physical Crystallography Conference book for BCA Group (also the Structural meetings, and in 1999 led the Condensed Matter Physics Group Abstracts Team for the Glasgow of the IoP) will be held on IUCr Congress. More recently, I Wednesday 16th April during the have been involved in the BCA Spring Meeting at York, restructuring of the Spring starting at 12:00. Final details of meeting and am Guest Editor of the agenda and venue will the inaugural BCA Review appear on the PCG website Symposium issue of (http://bca.crystal.bbk.ac.uk/bca/p Crystallography Reviews. cg/welcome.html). Items for inclusion in the agenda are If elected I shall work hard to invited and should be sent to the advance the best interests of the Honorary Secretary of the PCG BCA and all its constituent parts. ([email protected]) to be received no later than Wednesday 9th April 2003.

30 Book Reviews March 2003

covers the concepts required for data. The treatment of key Book Reviews the remainder of the book: these parameters such as atomic include symmetry elements, coordinates, atomic displacement lattices, point groups, symmetry parameters and overall scale, Fundamentals of and Laue classes, crystal systems, occupancy, absolute structure Crystallography Bravais lattices and of course and extinction parameters is space groups. The definitions, followed by a valuable section C. Giacovazzo, H.L. Monaco, G. properties and consequences of dealing with practical aspects of Artioli, D. Viterbo, G. Ferraris, G. all these are illustrated by well- refinement such as the Gilli, G. Zanotti and M. Catti chosen examples. This chapter computing time required, IUCr Monographs on has a substantial set of different refinement Crystallography, Oxford appendices to which the more approximations, possible University Press, Second Edition, advanced material is relegated, problems, and the features to be 2002 making the main text more expected in an effective least Price: £75.00 (hardback) , £39.50 accessible. squares program. The sources (paperback) and consequences of a range of ISBN 0-19-850957-X (hardback) ; The second chapter (CG) entitled systematic errors and the role of 0-19-850958-8(paperback) + xxi + “Crystallographic Computing” constraints and restraints are 825 pages and CD. covers a wide range of then discussed, before brief procedures implicitly or explicitly descriptions of maximum This is an impressive book, not used in routine crystallographic likelihood and gradient methods only in its size but also as the calculations. These include metric as alternative refinement possible inheritor of the aspects, reciprocal lattice methods. The next section is a reputation garnered by the first calculations, relationships substantial exposition of Rietveld edition published in 1992. The between parameters, basis refinement, beginning with authors acknowledge the transformations and descriptions of the main steps extensive advances in orthogonalisation. Next, a leading to the point where crystallography over the past number of simple but refinement can begin followed decade and set themselves the fundamental calculations are by the basis of the method, task of augmenting and described: these involve torsion including the establishment of updating the material in the first angles, least-squares mean the optimum peak shape edition: for example, a new planes and Niggli reduced cells. function, and ending with an Chapter 4 draws together pre- Electron density and structure informative enumeration of existing and new material on factor calculations are dealt with, some practical aspects. The next non-ideal crystals. The book is before beginning a major section two sections cover related topics, organised into ten chapters, most on least squares refinement. The the analysis of thermal motion penned by a single author. The least squares problem is outlined and its effects on molecular majority of chapters have in principle and the properties of geometry. A final section appendices containing both linear and non-linear addresses the question of the supplementary material on refinement are explored. Their accuracy of refined parameters. specialist and mathematical application to a wide range of topics, and the authors have crystallographic procedures is Chapter 3 (CG) introduces the included a CD with browser- described, with particular diffraction of X-rays by crystals, based software to facilitate the emphasis on two areas, namely giving an account of the teaching and learning of the Rietveld refinement against properties of X-rays and how crystallographic concepts powder data and structure they are scattered, and described in Chapters 1-3. refinement against observed demonstrating Bragg’s Law. A structure factor moduli, the section on symmetry deals inter The first Chapter (CG) is entitled latter being most commonly alia with Friedel’s Law, systematic “Symmetry in crystals” and associated with single crystal absences, space group

31 Book Reviews March 2003

identification and the phase provided, and references are optics and types of detector problem. The aim here is to allow given to reviews and other more used. A wide range of camera an understanding of diffraction specialised texts in each of the and diffractometer geometries effects by modelling the areas covered. The areas included for both single crystal and radiation, the crystal and their in this chapter are crystalline powder diffraction is discussed interaction. The description of twins, diffuse scattering, and there is also a section on in Thomson scattering includes a modulated structures, situ measurements under non- derivation and explanation of quasicrystals, liquid crystals, the ambient conditions. Data the polarisation factor. There is a paracrystal concept, and reduction covers commonly good explanation of atomic amorphous and liquid states and applied corrections such as temperature factors, both gases, including a section on Lorentz, polarisation (for both isotropic and anisotropic, along small angle scattering. The conventional and synchrotron X- with some of the assumptions approach is more mathematical ray sources), absorption and and dependences involved. A than some of the other chapters, radiation damage corrections. major section is devoted to but there are some good factors which affect diffraction illustrations particularly for Entitled ‘Solution and refinement intensities, including mosaic quasicrystals, and some useful of crystal structures’, Chapter 6 structure, various crystal defects, tables, especially in the twinning (DV) is very skilfully written to and primary and secondary section. Appendices include make the material impressively extinction. Anomalous dispersion further practical information accessible. The chapter opens is considered, from its origins in about twins including some with a description of statistical resonance between bound examples taken from a paper by analysis of structure-factor electrons and an incident X-ray Herbst-Irmer and Sheldrick. The amplitudes, and then moves on beam with similar frequency, sections are illustrated by to give a description of the through real and imaginary examples drawn from many Patterson function and its uses in dispersion corrections and the areas of science - from minerals very clearly written text. This is effects on Friedel’s Law. The to biological materials - and followed by a discussion of the appendices include a concise overall it helps to illustrate the heavy atom method for structure outline of neutron scattering breadth of crystallography. solution with several worked which could equally well be examples in different space associated with Chapter 5 Chapter 5 (HLM & GA) gives an groups, and in one case with (experimental methods), but extensive and thoroughly more than one heavy atom. some generalisations about the updated review of ‘Experimental Direct methods is then covered in need for large crystals and methods in X-ray and neutron a similarly lucid manner. The deuterium substitution should be crystallography’. The chapter final sections of this chapter deal qualified. Other appendices takes the reader from the with completing and refining the cover charge density and production and definition of the structure and are largely electron diffraction studies. radiation beam, through concerned with the least-squares methods of detection and data method. More mathematical Chapter 4 (CG) entitled ‘Beyond collection strategies, to data detail of some of these topics is Ideal Crystals’ provides a useful reduction for both types of given in the appendices. introduction to eight topics radiation and for both single ranging progressively further crystals and polycrystalline There then follow two from the ideal crystalline state, materials - all in a very readable complementary Chapters starting with crystalline twins style. It includes information on covering inorganic (GF) and and finishing with gases. No laboratory and synchrotron X-ray molecular (GG) crystals, attempt is made to give a sources, including a mention of respectively. Chapter 7, whose comprehensive coverage of these the microsource, and of both full title is “Mineral and topics, rather an overview of the reactor and pulsed neutron inorganic crystals” begins with area with key definitions is sources, with discussion of the an attempt to distinguish these

32 Book Reviews March 2003

from organic materials, but some the key aspects of the analysis of Chapter 9 (GZ) provides a of the wording is slightly the structures of small molecules, detailed description of protein unhelpful: stating that “almost in particular of organic (more precisely, macromolecular) the totality of minerals is based compounds. It is divided into an crystallography, starting with an on elements other than H, C, N introduction and four main outline of some of the advances and O” could easily be read to sections. The first of these in the field since the first such mean the exclusion of these from sections is entitled ‘the nature of structures were determined 40 mineral compositions, hardly molecular crystals’ and discusses years ago. Many of the advances, what was intended! An extensive intermolecular forces including for example in computing section then considers bonding hydrogen bonding and how hardware and software or the aspects and how bond types these lead into crystal structure utilisation of area detectors, have (ionic, covalent, metallic, etc) predictions. The second section parallels in chemical affect properties such as presents elements of classical crystallography, but others such hardness, conductivity, stereochemistry providing useful as isomorphous replacement are appearance, melting behaviour, definitions of some key aspects largely confined to cleavage and morphology. Ionic of conformation and macromolecules. One result of radii and their consequences for configurations of structures, these advances is seen in the the structures of simple solids are including a discussion of rapid increase in the annual explored, as are fundamental isomerism and analysis of ring number of additions to the aspects such as the packing of conformation. The third main Protein Data Bank. After an spheres, coordination polyhedra section, ‘Molecular structure and introduction to protein structure and interstitial sites. The chemical bond’, presents various and function, the author applications of the charge approaches to classifying or embarks on the methodology, distribution method and the interpreting observed molecular starting with the techniques of effective coordination number in geometries in terms of theories the key stage of protein order to rationalise structural of chemical bonding, covering crystallisation: extreme features are explored. There some of the most widely used conditions much be avoided lest follows one short section on methods. These include a short the protein degrade or the polymorphism and the possible section on quantum-mechanical resulting structure be too mechanisms of polymorphic methods and some more different from that found in vivo, transitions, and one on qualitative approaches only but variation of pH, salt substitution and solid solutions. applicable to particular types of concentration, organic solvent A survey of structural types structures such as VSEPR, ligand and precipitant, are possible. includes closest-packed and field theory and molecular Although there are simpler close-packed structures (with and mechanics. The final section is methods, the most widely used without the filling of interstitial devoted to the interpretation of today (such as hanging drop) are sites), layer structures and molecular structures, or what is based on vapour diffusion. While structures containing complex often described as the study of cooling protein crystals can anions, the most extensive, structure-property relationships. greatly extend their lifetime diverse and significant of the last Unsurprisingly, given the under irradiation, their high being the silicates. The chapter author’s interests, this section solvent content requires the use ends with an account of modular also includes classifications of of a cryoprotectant regime to structures, polytypism, hydrogen bonds: one minor prevent icing: flash cooling then order/disorder and modulated reservation concerning this also confers many of the structures, and the phenomena section is that it possibly fails to advantages seen for simpler which impinge on ideal crystals indicate the level of controversy compounds. The text describes to produce real ones. in classifying hydrogen bonds, the preparation and exploitation and the examples chosen are less of isomorphous heavy-atom Chapter 8 ‘Molecules and wide-ranging than they could derivatives in solving novel molecular crystals’ covers some of have been. protein structures via the

33 Book Reviews March 2003

location of the heavy atoms by physical properties of matter. An thoroughly updated textbook single isomorphous replacement initial introduction is given into gathering together a great of (SIR), multiple isomorphous crystal anisotropy and tensors deal of information: it succeeds replacement (MIR) and and this framework is used to as an introduction to many areas anomalous scattering, including present a number of physical of the field and provides a multiple anomalous dispersion properties broadly presented as valuable indication of the (MAD) experiments using electrical and mechanical breadth of our subject. tuneable sources. After properties with the example of optimisation of the heavy atom piezoelectricity given which Sandy Blake and Claire Wilson positions, the next step is to bridges these two areas. The improve the electron density presentation is somewhat dry for maps. Alternative methods of this section, but it is coherent, Super Materials solving macromolecular and the examples are carefully structures include molecular chosen to illustrate certain types Wendy Madgwick replacement and, in special cases, of properties and use of tensors. Hodder Wayland (Science direct methods. Model building Theoretical methods used to Starters series), 2002 proceeds by using molecular model these behaviours are also Price: £4.99 (paperback) graphics which allow segments presented. The second part of ISBN 0-7502 4142 X , 32 pages of protein chain to be fitted to the chapter is devoted to crystal the electron density. The defects and the necessity of This booklet is intended to be used complexity and limited resolution considering them in explaining by adults to try to interest children of typical structures require that some very important phenomena in the differences between refinement must employ of real crystalline solids, e.g. materials. It is aimed at children extensive constraints and mechanical behaviour and all just starting primary school aged restraints but, even so, significant transport processes in crystals, roughly between 5 and 7. Simple manual adjustments to the e.g. diffusion and electrical activities and experiments for the model may be needed. Useful conductivity. This section is more children are described in colourful geometric indicators include the readable, and covers several pages with large print which some Ramachandran plot, which flags types of defects: point defects, of the older children may be able amino acids with suspicious chain planar defects such as stacking to read for themselves. There are conformations. This chapter ends faults, line defects or guidance notes for the adults, with a discussion of solvent dislocations, and the effect of including pages of 'Materials you regions, a cautionary sub-section these deviations from an ideal will need', 'Hints for helpers', a on the relevance of crystal crystalline state on the properties glossary of terms illustrated by structure to in vivo structure, and of the crystal. It also presents the simple colour drawings and an finally a discussion of the use of X-ray topography in these index. The materials are all challenging but promising field studies. common objects which could be of dynamical biological found in most family homes, and crystallography. One minor complaint is that the activities are ones which do not some of the text would have need batteries, so the book could Chapter 10 (MC) discusses the benefited from some careful be useful to any parents faced with physical properties of crystals. editing of the English, because in the plaintive cry 'What can I do This final chapter concerns crystal some cases it is not as clear or now?' from a child cooped up in physics, which it considers as a correct as it might have been. the house on a rainy day towards bridging discipline between The authors have decided, the end of school holidays. The crystallography and solid state possibly on grounds of space, to booklet attempts to answer such physics. The chapter is divided include only scant coverage of questions as "Where do metals into two main areas: the first crystallographic databases such come from? or 'How are crystals presents the effects of crystal as the CSD and ICSD. In general, formed?. They suggest growing anisotropy and symmetry on the however, this is an extensive and crystals from washing soda.

34 Book Reviews March 2003

Find out more by looking at the picture of synchrotron light However, these sections are not publishers website: sources and of the corresponding without their problems, which http://www.hodderheadline.co.uk experimental techniques.” It is include errors in some of the or by following up the aimed particularly at readers equations and incorrect units for suggestions in the 'Further who have little or no practical physical quantities, and these are Reading' section: Materials experience of synchrotron scattered throughout the book. Around us Steve Blackman 1999 radiation (SR), particularly new Further flaws in later sections Scholastic, My World of Science: graduate students. One of its include the reversal of the Materials Angela Royston 2001 main tasks, then, is to explain definitions of cations and anions, Heinemann Library, Ways into some of the jargon that has errors such as the name Science: Materials Peter Riley grown up with the development potassium for the element with 2001 Franklin Watts, Hands on of SR over several decades. symbol P, and some symbols in Science: Matter and Materials equations that are confusingly Peter Mellet 2001 Kingfisher. The most positive aspects are the different from those commonly This booklet is very good value opening chapters, providing used (such as f for structure for money, and should provide information about the basics of factors and F for molecular hours of scientific activity. SR: its nature and properties, and scattering factors in the the production and conditioning treatment of Fourier transforms Kate Crennell of radiation suitable for various in crystallography). The English is experimental purposes. odd in places, which does not Explanations are given at two promote comprehension, and Elements of Synchrotron levels, a relatively qualitative one some of the descriptions of Light for Biology, in the main text, and a more storage ring operations seem Chemistry and Medical rigorously mathematical distinctly out of date and may be Research treatment in a series of clearly a legacy of material adapted marked “Insets”. The simpler from the author’s previous and Giorgio Margaritondo, École explanation will satisfy many shorter text of 1985 (described in Polytechnique Fédérale de readers, while the deeper level is the Preface). Lausanne, Switzerland. available for those who want Oxford University Press, 2002 more detail. I found these The longest chapter (more than Price: £49.95 (hardback) , £24.95 sections (skipping the Insets half the book) is devoted to a (paperback) initially) easy to read and description of applications of SR, ISBN 0-19-850931-X (hardback) ; generally useful, and the divided into sections on imaging, 0-19-850931-6(paperback) + x + informal style of writing helps. spectroscopy, microscopy, EXAFS 260 pages. The different magnetic specifically, scattering and components of modern storage diffraction, and microfabrication Let me say right away that I have rings, responsible for generating techniques. The treatment here very mixed feelings about this SR with a range of characteristics, seems to me to be very variable, book. It has much to commend it, are well explained, together with reflecting the author’s own and I was very favourably some of the experimental specialist interests. There is a impressed as I started to read it. arrangements and ways of clear bias towards biological and However, this was tempered by operating SR facilities, and medical applications, which numerous shortcomings that important properties such as appear to be the best emerged as I proceeded. It is, coherence and polarisation. In treatments, while applications in therefore, only a qualified this way, I reached the end of the physical sciences and recommendation that I finally two of the book’s five chapters engineering are less convincingly make for it. (70 out of about 250 pages) with covered. The majority of a generally very positive examples in some of these areas The book sets out “to present a impression. are biological and medical, simple, practical and broad including a major emphasis on

35 Book Reviews March 2003

macromolecular rather than Three New IUCr that curiosity' and she provides chemical crystallography, on Teaching Pamphlets an excellent guide for children medical imaging, and on International Union of to do just that, at school or at biological spectroscopy. Since this Crystallography, 2002, available home. is a review for Crystallography free on their website News, I should say that I found There is an introductory section many of the explanations and Many years ago, the on aims, and then equipment arguments in the crystallography International Union of and materials. The text of the section far from convincing and Crystallography produced two main sections is suitable for clear, especially regarding the series of 'Teaching Pamphlets' children to use directly. They are phase problem, Patterson on various aspects of about growing and examining functions (particularly confusing), crystallography, written by crystals from solution (salt, structure factors, and experts in the fields. The original borax, sugar, alum, copper convolution. These are topics versions were sold by the IUCr, sulphate, and magnesium that are not specifically SR- as hardcopy versions. These have sulphate), crystals from a melt related, and they seem to betray now been made available (ice, phenyl salicylate, bismuth), a lack of expertise in this area for through the internet, and three crystals from vapour (ice, the author. This is certainly not a new ones have been added to naphthalene), observations with primary reference for the basics the series. They may be found, polarised light, other crystals of the experimental techniques! below the heading Publications, that can be observed (rocks and You should go elsewhere for on the IUCr main website minerals in museums or in open that. (http://www.iucr.ac.uk/) and it country, crystals in building should be possible to view each stone, in jewellery, etc.). The The book reverts to its initial and explore it with a web practical instructions are clear style and attractiveness in browser; some may be and simple and leave me with dealing with some advanced downloaded in pdf format and the strong expectation that they topics at the end, particularly in printed. (There are still some will work; the comments lead in the treatment of free electron hitches!) to the ideas of characteristic lasers. crystal shape, crystal faces, cleavage, and the underlying In conclusion, the book (much No. 20 : Crystals - A Handbook structure. The equipment used is less expensive, as a paperback, for School Teachers mostly very simple (measuring than some of OUP’s other recent Elizabeth A. Wood cup, teaspoon, microscope slide publications) is a useful 28 A4 pages. or upturned glass, polaroid film, introduction to synchrotron etc.). The suggested procedures radiation for those who know No. 20 is a 'reprint' of a appear to be safe, and with little about it and its uses, but it delightful booklet by Elizabeth cautions where appropriate, needs to be read in conjunction A. Wood, first published in 1972. though a modern teacher would with better descriptions of some The author, aware that many also check C.O.S.H.H. rules. The of the scientific applications. It’s school teachers may not level looks appropriate for early a pity about some of the serious themselves have had much years of secondary school, or errors. It would be worth having introduction to crystals, provides upwards. All this should enable a copy for research groups a series of experiments/activities a young person to 'observe, making (or considering making) which can be carried out by wonder and ask questions ', the limited use of synchrotron children, with simple stated aims of the author; she facilities as non-experts. explanations and comments. As also states that the booklet is she says in the introduction, 'the 'for all schools, everywhere in Bill Clegg essence of science is by the world', and in commendable observation and wonder, support of this aim, the IUCr has curiosity and the effort to satisfy provided translations in Arabic,

36 Book Reviews March 2003

Czech, Polish, Russian and these relative to ionic or 2 the heading should state that Spanish in addition to the covalent bonds or van der Waals the space groups listed are the original English version. interactions. The effectiveness of most commonly occurring ones, different symmetry elements for and that many others do occur, The illustrations are the simple the packing of organic in smaller numbers. The blank free-hand drawings of the 1972 molecules in a crystal is then entries in column 4 would be original booklet, not as examined, and their much more helpfully shown as sophisticated as modern combination in space groups. (100%), and the heading of computer drawn figures, but These are the factors which column 5 should be 'Point group completely clear and adequate. determine which packing symmetry of molecules in special In republishing the booklet on arrangement is adopted in the positions'. Solvent molecules the web the IUCr is quite right crystal, and their consideration often play an important part in not to change this. It might, leads to an understanding of the crystal packing, but there is no however, have been helpful to observed distribution of space mention of them here. Finally, replace, or add to, the original groups for these crystals. there is a brief statement that three references given for crystallisation from a racemic further study; the latter were all Throughout, it is assumed that solution sometimes produces published before 1965 and are the reader is familiar with space chiral crystals, in which only one not likely to be accessible. This is group symmetry, and with the isomer at a time appears, and a very minor criticism, and the determination of crystal that in these cases spontaneous pamphlet can be very strongly structures by X-ray diffraction, as resolution has been achieved. recommended to all involved well as with thermodynamic This appears to suggest that with encouraging young people principles (free energy, enthalpy spontaneous resolution can to take an interest in crystals. and entropy, G,H and S). In the occur, giving only crystals of one general description of the series optical isomer; if it ever occurs, it of teaching pamphlets the IUCr is rare and unusual, and further No. 21 : Crystal Packing states that each is prefaced by a evidence should be given. It Angelo Gavezzotti statement of aims, level, would be helpful to state that 20 + 4 A5 pages necessary background etc. the normal result of such a Unfortunately no such crystallisation is either racemic No. 21, Crystal Packing, is new. It statement is given here, nor crystals, or equal amounts of is a simply and quite clearly does the material appear to live chiral crystals of opposite presented introduction to the up to the IUCr's usual standards chirality. important factors in crystal (as in their peer-reviewed packing, containing sections journals) of presentation, quality Despite these criticisms, a headed thermodynamics, the of illustrations, accuracy and student with reasonable forces, crystal symmetry, completeness of technical familiarity with crystallography symmetry elements, crystal information. For example, in the could use this pamphlet to make structure descriptors, section on crystal symmetry the a simple start on the topic of polymorphism (thermodynamics author appears to say that the crystal packing, and perhaps go versus kinetics), chirality, only symmetry elements which further with the set of experiments, and suggestions may contribute to the packing references provided. for the future. There is a simple of organic molecules in crystals description of intermolecular are the inversion centre, the 2- forces in ionic and molecular fold screw axis and the glide No. 22 : Matrices, Mappings and crystals, and formulae for the plane; while undoubtedly these Crystallographic Symmetry calculation of potential are are the commonest, others Hans Wondratschek presented. Hydrogen bonds are certainly do occur (3-, 4- and 6- 82 A5 pages included, though there is little fold screw axes, and pure indication of the strength of rotation axes). Likewise, in Table No. 22 is based on material

37 Book Reviews March 2003

provided for a summer school in 'space group types': according to Cohesion, a Scientific Egypt in 1997. The first part is the mappings which it describes, History of concerned with points and there are an infinite number of Intermolecular Forces vectors, and with matrices and space groups, and 230 space determinants. It gives careful group types (p40). However, J.S. Rowlinson, definitions and examples, since matrices and crystal Cambridge University Press, 2002 including instructions for symmetry are topics which many Price: £65 (hardback) inverting 2x2 and 3x3 matrices. people working in ISBN 0-521-81008-6 (hardback); x This material provides the crystallography find difficult to + 342 pages. mathematical tools and concepts understand and use, and since which are applied in the main this pamphlet is so readily The problem of cohesion - why section (representing six lectures available, it makes good sense matter hangs together in its and 3 problem sessions) to that such people should look at non-gaseous forms - is the crystallographic topics - space it and see if they find the fundamental problem of group operations, approach useful. condensed matter physics, and crystallographic groups, a has held the attention of detailed explanation of the form Final Comments: The scientists continuously since the of the space group tables in continuation of the teaching dawn of the modern scientific International Tables Volume A, pamphlet series by IUCr is to be enterprise. John Rowlinson, a followed by the use of matrices welcomed, but there are still a distinguished liquid-state to express crystallographic few technical limitations or theorist, has written a symmetry operations. There are hitches in the presentation. No fascinating and well- examples, and three problems 20, Crystals - A Handbook for documented account of this involving coordinate School Teachers, is not yet history. transformations, with solutions available in pdf format; in the (and reasoning) provided. The html version some tools for Having pointed out that some explanations are mostly full and navigation would help - for of the ablest scientific minds clear, and there are a good example allowing each section have worked on the puzzle of Table of Contents and a good to be entered from a table of cohesion (Chapter 1), Rowlinson index. contents. No 21, Crystal Packing, organised the main, and most can be found in html or pdf detailed, parts of his study Regrettably, this pamphlet does format if Internet Explorer is (Chapters 2 to 4) round three not state the kind of used, but Netscape (v 4.7) finds ‘big names’: Newton, Laplace crystallographic applications for neither ! For No. 22, Matrices, and van der Waals. Newton’s which the author hoped to Mappings and Crystallographic commitment to a corpuscular prepare the summer school Symmetry, there appears to be theory of matter and his theory students, or the expected entry no html version yet, and the of universal gravitation led level. The careful, painstaking Adobe Acrobat reader is rather naturally to speculations definitions and explanations launched automatically. Also, on the nature of inter- might be helpful to some the pdf versions of No. 21 and corpuscular forces. Since the research students, but some of No. 22 appear as A5 pages, each direct study of these forces did the treatment of symmetry is centred within an otherwise not become possible until well over-elaborate for students in blank A4 page - thus printing is into the twentieth century, chemical or biological not at all economical ! scientists during earlier periods crystallography; it may be had to infer information about important in solid state Marjorie Harding them from macroscopic chemistry or in the consideration phenomena, principally (in of phase transitions. For Rowlinson’s account) capillarity example the author (Laplace, Young and others), distinguishes 'space groups' and crystalline elasticity (Poisson,

38 Book Reviews March 2003

Navier, Cauchy, and others) and moduli because they are Single Crystal Neutron condensation (Andrews, van der symmetry-broken states. Diffraction from Waals, and others). Studies of Moreover, as Rowlinson knows Molecular Materials other phenomena, e.g. viscosity, (pp. 285f), hard spheres also contributed. As we now crystallise at high density - Chick C. Wilson, CLRC Rutherford know, a proper understanding of attraction is not essential. A Appleton Laboratory. cohesion requires quantum clearer distinction between Series on Neutron Techniques mechanics to describe these two issues is called for. and Applications, World intermolecular forces, and Secondly, the final chapter is Scientific Publishing, Singapore, statistical mechanics to relate strangely silent on ionic and 2000. them to bulk properties. These metallic systems. While, as Price: £44.00 (hardback) 20th-century developments are Rowlinson himself has pointed ISBN 981-02-3776-6, xiii + 370 treated more briefly in Chapter 5. out, a comprehensive treatment pages. of 20th-century sources would The chief strengths of this book require a book of its own, brief The book is the second in a are two. First, Rowlinson’s grasp comments on these important monograph series on Neutron of the science enables him to classes of (charged) condensed Techniques and Applications, guide the reader firmly through systems would have given a edited by J. L. Finney and D. L. the sometimes-obscure more well-rounded finale. Worcester. The author, Chick reasoning of previous Wilson, is Group Leader in generations of scientists. (This To conclude, I should point out Crystallography and beamline does mean, however, that the that reading this book, one gets scientist at the ISIS spallation book is technically demanding.) a good sense of the fitful, neutron facility at the CLRC Secondly, the book is a untidy way in which science Rutherford Laboratory in the UK. bibliographic treasure trove, develops. Professional historians with more than 1000 references and philosophers, who have As its title suggests, the to original publications spread often lamented the tidily linear monograph focuses on single over all the main European ‘history’ presented in science crystal neutron diffraction, languages as well as Latin. text books, should be though on molecular crystals There are also short impressed! On the other hand, I rather than materials per se. biographical notes on all but am not convinced by There is clearly scope for a book the most well known of the Rowlinson’s claim that such as this, aimed at chemists scientists involved. ‘sociological, political, religious and chemical crystallographers, and economic’ factors have had which makes it clear what single I have two scientific little effect on the development crystal neutron diffraction has reservations. First, Rowlinson of the ‘specialised’ subject of accomplished and may in future does not appear to distinguish cohesion. I have little doubt be able to accomplish. The book between cohesion and rigidity. that future studies will show effectively comprises two parts, On p. 1, he asks: ‘Why do gases how the study of cohesion was the first (chapters 1-3) in which condense to form liquids, liquids as integrated with its social an introduction to freeze to solids or, as it has milieu as were any other areas crystallography, neutron been put more vividly, why, of science. This fine volume by scattering and single crystal when we lift one end of a stick, Rowlinson has laid a firm neutron diffraction is provided, does the other end come up foundation for such studies. and the second, longer section too?’ Condensation is indeed a (chapters 4-7) in which studies matter of cohesion and Wilson C K Poon, The University conducted up to 1999 are attractive intermolecular forces. of Edinburgh reviewed. The book concludes But freezing is about the with a brief look forward emergence of rigidity - crystals (chapter 8) at the potential for have finite zero-frequency shear the technique in the future. This

39 Book Reviews March 2003

organisational style reminded me "Materials Properties and approach could have been used of Dunitz's classic book on "X-ray Design." necessarily have some to emphasise the importance of Analysis and the Structure of overlap, but most of the major the neutron diffraction study and Organic Molecules" in which areas of application to molecular to bring out fully the chemical again there is a similar division crystals are covered. The main significance in each case. There between providing information omissions are discussion of are also a number of examples of on the fundamentals of the magnetic scattering and incorrect chemical nomenclature technique and demonstrating its significant consideration of atoms and unclear wording, as well as chemical applications. other than hydrogen/deuterium. misinterpretations or misunderstanding of the The book opens with a very brief Chapter 4 covers cases in which pertinent chemistry. introduction to crystallography in neutron diffraction can clarify Chapter 5 provides a good chapter 1. The majority of structural ambiguities or overview of different types of chapter 1, however, is devoted to inaccuracies in hydrogen atom hydrogen bonds (strong, weak, outlining the areas that are position, e.g. tautomer inter- and intramolecular, covered in greater detail later in identification, accurate bond bifurcated, different donor and the book. Chapter 2 concentrates length determination, structures acceptor atoms, etc.) and on neutron scattering, including of metal complexes with hydride different aspects of hydrogen very useful sections on different and related ligands, and bonding that have been studied types of sources and detectors. applications to structures of by single crystal neutron The opening component on the biological macromolecules, diffraction. However, this is again properties of neutrons pertinent especially in characterising the an area in which there are many to scattering provides the water structure. This latter reviews available and more necessary information but avoids component is perhaps the best comprehensive coverage is likely the physics needed to understand part of the chapter and provides to be found elsewhere. The the observed scattering lengths. valuable insight into an area that narrative style improves upon Chapter 3 focuses on techniques, clearly has potential for Chapter 4, in that more extensive and takes the reader stepwise important further development. descriptions are provided for through aspects of a single crystal Unfortunately, the major (25- most examples presented. The diffraction experiment that are page) component on hydride and chapter, however, does suffer specific to using neutrons rather related ligands is the weakest from a number of inconsistencies than X-rays. These chapters are part of the book. The narrative and unclear statements, the worst probably the strongest part of works its way through studies of offender being the overuse of the the book and reflect the author's numerous compounds with 5-10 description "normal" or "as many years of experience in line descriptions, which read predicted", mostly without a single crystal neutron diffraction. somewhat like a list. Too often, frame of reference these terms. However, while this section the chemical importance of the Section 5.2, entitled 'Normal' covers virtually all the important neutron diffraction study does hydrogen bonds does define such points, readers who are looking not really come through, other interactions to be, in the author's for more than an overview will than the common fact that view, hydrogen bonds of medium probably need to seek an neutron diffraction was necessary length and moderate strength. alternative source. for accurate location of the However, within the same hydride ligands. Given that there section, for example, dialuric acid The next and largest section of are comprehensive reviews on is described as having a "normal, the book is devoted to this specific topic in the literature, strong hydrogen bond." applications of single crystal the most recent by Bau in 1997, a Diagrams are generally clearly neutron diffraction. The chapters more valuable approach would presented in this chapter and on "The Accurate Location of have been to select a smaller throughout the book, the Atoms," "Hydrogen Bonding," number of case studies for more exception being figures 5.8, 5.9, "Vibrations and Disorder" and in-depth description. Such an 5.12 and 5.13 in which hydrogen

40 Book Reviews Meetings of Interest

bonds are inconsistently drawn as cited for major future different types of dashed or solid development is in the study of Meetings of lines, leading to confusion with biological macromolecules, while covalent bonds. the core area of small molecule interest structural studies is expected to Chapter 6 turns our attention see increases in the rate of data Further information may be from atomic positions to atomic collection and use of smaller obtained from the website given. and molecular motions. There is a crystals. Perhaps surprisingly If you have news of any meetings good introduction to such omitted, is mention of magnetic to add to list please send them to motions, both harmonic and scattering by neutrons, both here the BCA Web Master anharmonic and to and throughout most of the [email protected] or crystallographic models used to book. Given the current high- to the Editor, [email protected] describe them. Special attention profile work in molecular is given to hydrogen atom magnets based upon 3-7 March 2003 motions, where neutron coordination networks, and the 2003 American Physical Society March Meeting. Focus on High Pressure diffraction has its greatest related area of single-molecule Research. Austin Convention Center; advantage over X-ray methods. magnets, one might anticipate a Austin, TX USA. The chapter then concludes with valuable future role for polarised [http://www.aps.org/meet/MAR03/ind a few examples of disorder and neutron single crystal diffraction ex.html] phase transitions as studied by studies. neutron diffraction. 6-8 March 2003. In summary, this monograph Workshop: "Structural Analysis of Chapter 7, on "Materials, should provide a valuable Aperiodic Crystals" University of Bayreuth (Germany) Properties and Design", is reference for chemists and [http://www.uni- inevitably a difficult one to write chemical crystallographers bayreuth.de/departments/crystal/inc- given that the impact of neutron seeking an overview of the workshop2003/index.html] diffraction in this area does not technique of single crystal primarily involve the study of neutron diffraction and a 10-13 March 2003 molecular crystals. The chapter perspective on its application to Second French-German Crystal includes brief sections, with studies of molecular crystals. Growth Meeting organized jointly by examples, on structure There is not an abundance of "Groupe Français de Croissance Cristalline (GFCC)" and "Deutsche determinations of bioactive small texts on neutron diffraction, and Gesellschaft für Kristallwachstum und molecules, hydrogen-bonded NLO some of those most used were Kristallzächtung (DGKK)" molecular materials, organic written many years ago. This Nancy, France. [http://www.lcm3b.u- conductors, and on X-H…p monograph provides an up-to- nancy.fr/FGCGM2003/] hydrogen bonds studied in the date look at the practical aspects context of crystal engineering. and applications of the technique 12-16 March 2003 and has an extensive list of The NICEST JINS Workshop: Neutrons The final chapter looks ahead to references following each in Solid-State Chemistry and the what improvements in chapter. However, it is not Earth Sciences Today and Tomorrow (NICEST) Oak Ridge, instrumentation and sources without its problems, primarily in Tennessee, USA. might be attainable and what descriptions and interpretations [http://www.sns.gov/jins/NICEST2003/] might be achieved with access to of the chemical significance of such facilities. Improvements in results in parts of Chapters 4 and 17 March 2003 flux at the source and in 5. It should nevertheless be a 1st Annual Biomaterials Workshop, utilization of those neutrons useful addition to Chemistry Department of Materials & Medical through multiple detector library holdings and, priced at ca. Sciences, Cranfield University, instruments are noted as exciting £40, to some personal collections. Shrivenham E-mail: [email protected] developments already in progress. The main area of study Lee Brammer

41 Meetings of Interest March 2003

6-11 April 2003 19-21 May 2003 9-13 June 2003 EGS-AGU-EUG Joint Assembly, Nice, 2003 NSLS Users' Meeting, Upton, Advanced Methods in X-ray Powder France NY, USA Diffraction, ICDD clinic, Newtown [http://www.copernicus.org/ [http://nslsweb.nsls.bnl.gov/nsls/users/ Square PA, USA egsagueug/] meeting/Default.htm] [http://www.icdd.com]

7- 9 April 2003 19-23 May 2003 15-20 June 2003 Infrared and Raman Spectroscopy for Third National Crystal Chemical The 4th International Workshop on Pharmaceutical Applications, Conference, Crystal Chemical Section Physical Characterization of Stamford, Connecticut, USA of the Scientific Council on Chemical Pharmaceutical Solids, Danbury, CT [http://www.assainternational.com] Structure and Reactivity of the USA Russian Academy of Sciences, [http://www.assainternational.com] 7-15 April 2003 Moscow, Russia 9th BCA/CCG Intensive Course in X- [http://www.icp.ac.ru/Conference/NC 20-25 June 2003 ray Structure Analysis, Durham CC3/] LERM 2003, International Symposium [http://bca.cryst.bbk.ac.uk/BCA/CCG/d on the Role of Light Elements in u03rg.pdf] 25-30 May 2003 Rock-forming Minerals Nové The Seventh International Mestona, Czech Republic 9-11 April 2003 Conference on Materials and [http://sci.muni.cz/~lerm/index.htm/] International workshop on hard Mechanisms of synchrotron X-rays for texture and Superconductivity and High 21-25 June 2003 strain analysis, HASYLAB, Hamburg Temperature Superconductors (M2S- 5th EMU School: Ultra-high pressure [http://www-hasylab.desy.de/ HTSC-VII), Rio de Janeiro, Brazil metamorphism, Budapest, Hungary conferences/workshop/] [http://www.m2srio.cbpf.br] [http://www.univie.ac.at/Mineralogie/ EMU/] 14-17 April 2003 25 May - 1 June 2003. BCA Annual Meeting, Fourth European Workshop in Drug 22-25 June 2003 University of York Design, Certosa di Pontignano XIIth International Workshop on [http://bca.cryst.bbk.ac.uk/BCA/meets/ (Siena), Italy Quantum Atomic and Molecular BCAs.html] [http://www.unisi.it/4EWDD.] Tunnelling in Solids, University of Florida in Gainesville, USA 28 April - 2 May 2003 1-5 June 2003 [http://www.clas.ufl.edu/QAMTS] Practical X-ray Fluorescence 6th Multinational Congress on Spectrometry, ICDD clinic, Newtown Microscopy, Pula,Croatia 22-26 June 2003 Square PA, USA [http://www.6mcm.kbsm.hr/] Euroclay 2003, Modena, Italy [http://www.icdd.com/] [http://www.unimo.it/euroclay2003/] 2-6 June 2003 29 April - 1 May 2003 Fundamentals of X-ray Powder 22-27 June 2003. 12th Users Meeting for the Advanced Diffraction ICDD clinic, Newtown The 12th International Conference on Photon Source. Argonne, IL, USA Square, PA, USA X-ray Absorption Fine Structure [http://www.aps.anl.gov/conferences/ [http://www.icdd.com] (XAFS 12), Malmö Sweden 12um/] [http://xafs12.maxlab.lu.se/]

12-16 May 2003 4-15 June 2003 22-27 June 2003 2003 Particle Accelerator Conference High Pressure Crystallography Erice, 8th International Kimberlite - PAC2003, Portland, OR, USA Italy Conference, Victoria, BC, Canada [http://www.conf.slac.stanford.edu/p [http://www.geomin.unibo.it/orgv/eri [http://www.venuewest.com/] ac03/] ce/highpres.htm] 22-27 June 2003 12-17 May 2003 7-11 June 2003 Gordon Research Conference on Thin Charge Density Workshop, Chemistry The Clay Minerals Society 40th Film and Crystal Growth Mechanisms Department, State University of New Annual Meeting jointly with the Mount Holyoke College, South York, Buffalo, USA Mineralogical Society of America, Hadley, MA, USA [http://harker.chem.buffalo.edu/grou Athens, Georgia, USA [http://www.chem.cornell. p/announcement/xd.html] [http://cms.lanl.gov] edu/ThinFilm/]

42 Meetings of Interest March 2003

29 June - 3 July 2003 14-19 August 2003 14-19 September 2003 11th Annual International Sagamore Meeting (IUCr Commission Structure Solution from Powder Conference of Intelligent Systems for on Charge, Spin and Momentum Diffraction Data, Stara Lesna, Slovak Molecular Biology, Brisbane, Densities), Cable Beach Club Resort, Republic Australia Broome, WA, Australia [http://www.sspd-03.sav.sk] [http://www.iscb.org/ismb2003] [http://www.crystal.uwa.edu.au/Cryst alsDownUnder/] 22-26 September 2003 7-10 juillet 2003 XVII International Congress on X-ray Le colloque de l'Association Francaise 16-22 August, 2003 Optics and Microanalysis", Chamonix de Cristallographie , Caen, France Symmetry 2003, Budapest, Hungary Mont Blanc, France [http://www.crismat.ismra.fr/afc2003/i [http://www.conferences.hu/symmetr [http://www.esrf.fr/Conferences/ICXOM] ndex.html/] y2003/] 6-10 October 2003 20-24 July 2003 24-30 August 2003 Introduction & Advanced X-Ray The Fifteenth American Conference 21st European Crystallographic Diffraction For Pharmaceutical on Crystal Growth and Epitaxy Meeting, Durban, South Africa, Applications, Danbury, CT, USA (ACCGE-15) [http://www.ecm21-africa.co.za/] [http://www.assainternational.com] Keystone, CO, USA [http://www.crystalgrowth.org/confer 25-29 August 2003 15-17 October 2003 ences/ACCGE15/index.html] Eighth International Conference on Polymorph Screening - Techniques & Synchrotron Radiation Applications, Stamford, Connecticut, 24-26 July 2003 Instrumentation, San Francisco, CA, USA 2003 Current Trends in USA [http://www.assainternational.com] Microcalorimetry, Boston Marriott [http://www.sri2003.lbl.gov/] Copley Plaza, Boston, MA, USA 24-31 October 2003 [http://www.microcalorimetry.com/se 2-6 September 2003 International Symposium on minars/2003Conference2.html] ECNS 2003 European Conference on Radiation Physics. Cape Town, South Neutron Scattering, Montpellier, 26-31 July 2003 France Africa American Crystallographic [http://www.sfn.asso.fr/] [http://www.medrad.tlabs.ac.za/isrp9. Association Annual Meeting, ACA htm/] 2003, Cincinnati, Ohio, USA, 3-7 September 2003 [http://www.hwi.buffalo.edu/ACA/AC Fifth International Conference On 10-21 June 2004 A-Annual/futuremeetings.html] Molecular Structural Biology, Vienna, Polymorphism : Solvates and Phase Austria Relationships. Erice, Italy 4-6 August 2003 [http://pharmchem.kfunigraz.ac.at/ic [http://www.geomin.unibo.it/orgv/eri Polarised Neutrons and Synchrotrons msb2003/] ce/bernstei.html] X-rays for Magnetism, Venice [http://venice.infm.it] 7-12 September 2003 20-28 August 2004 13th V.M. Goldschmidt Conference, 32nd International Geological 10-13 August 2003 Kurashiki, Japan Congress, Florence, Italy Australian Crystallographic [http://www.ics-inc.co.jp/gold2003] [http://www.32igc.org/] Association '03/Crystal-23, Cable Beach Club Resort, Broome, WA, 8-13 September 2003 August 2005 Australia Aperiodic-2003, Belo Horizonte, XX Congress of the International [http://www.crystal.uwa.edu.au/Cryst Brazil Union of Crystallography, Florence, alsDownUnder/] [http://www.fisica.ufmg.br/~ap2003/] Italy [Carlo Mealli, email: [email protected]] 14-15 August 2003 8-18 September 2003 Workshop on Biological Structure, 8th Oxford School on Neutron 28 November - 2 December 2005 Cable Beach Club Resort, Broome, Scattering, University of Oxford, The dates for the 2005 International WA, Australia Mansfield College Conference on Neutron Scattering, [http://www.crystal.uwa.edu.au/Cryst [http://www.isis.rl.ac.uk/conferences/ Sydney, Australia. A website will be alsDownUnder/] osns2003/] up and running shortly.

43 Puzzle Corner March 2003

Puzzle Corner 1112

This month’s puzzle is a 3 1 1 1 1 1 cross”word” - in fact all of the answers are valid space-group symbols, although not all are 1 1 1 145 standard settings! The convention is that a number, 16 7 1 1 1 including one with a subscript or a “bar”, occupies one space. A solidus or a letter also occupies 1 1 1 1 1 1 1 one space. Following the Windows, rather than the Unix 1 19110 1 convention, we are case insensitive! The usual £10 book token is offered for the first 12 1 1 1 1 correct solution submitted to the Editor before 1 May 2003. 1 1 1 1 113

14 1 1

Across Down 2. Graphite 1. Top of the pops for molecules 3. non-polar, but no special positions 2. Number 2 for chiral molecules 4. add centre to 3-across 5. “First setting” of C2 6. contains recently rebranded glide 7. Beware of Marshing! 10. Non-standard setting of this could be Muslim cleric! 8. Non-standard and nickname for God (Exodus 3.14)? 12. garnet - and the end of all things 9. Face centred cubic gets stretched along diagonal 13. non-standard 4 across 11. Sub-group of 6 across 14. Body centred cubic gets stretched along edge!

Sadly, last month’s puzzle did not get any replies. I think that that about does it, but I’m happy to Maybe people had better things to meditate share “my” prize with anyone else who has a about over Christmas. My analysis of the Chartres better analysis! labyrinth is as follows. Fixed constants: The winner of the previous competition, who not number of “teeth” on the border. only solved the cryptogram but said where it number of leaves in the centre. came from was Dr E.J.W. Whittaker, to whom congratulations and apologies. Variable parameters: Overall scale factor Diameter of central circle Width of border Ratio of “track” width to “wall” width Width of extra wall at turning points

44 Corporate Members March 2003

Corporate Members

Anachem Ltd Hampton Research

Astex Technology International Centre for Diffraction Data

Bede Scientific Instruments Ltd Oxford Cryosystems

Bruker/Nonius Oxford Diffraction

Cambridge Crystallographic PANalytical Data Centre Rigaku MSC deCODE genetics (Emerald Biostructures)

BCA Corporate Membership

The BCA values its close ties with commercial companies involved with crystallography. To enhance these contacts, the BCA is pleased to announce that they are now offering Corporate Membership.

Corporate Membership is available on an annual basis running from 1 January to 31 December and includes the following benefits:

• Up to 10 free BCA memberships for your employees. • A 10% discount on exhibition stands at the annual Spring Meeting. • Free insert in the annual Spring Meeting delegate bag. • Two free full registrations to the annual Spring Meeting. • Ten complimentary copies of the quarterly BCA Newsletter. • Corporate Members will be listed in every BCA Newsletter and on the BCA Web Site with links to your corporate site.

The cost of this membership is £600.00 per annum

To apply for Corporate Membership, or if you have any enquiries, please contact:

BCA Administrative Office Northern Networking Ltd 1 Tennant Avenue, College Milton South East Kilbride G74 5NA

Phone 01355 244966 Fax 01355 249959 e-mail [email protected]

45 Notice of proposed changes March 2003

From the Vice President.

Notice of proposed changes to the Statutes and By-Laws of the British Crystallographic Association

Introduction A new class of BCA membership has been discussed by Council for consideration at the 2003 AGM in York. Council propose that two new grades of membership (Fellow and Life Fellow) are adopted for introduction in the 2004 membership year.

These new grades of Membership require the following changes (underlined) to Statute B Membership.

Clause 2. There shall be seven classes of membership, as follows:

a. Ordinary Members b. Joint Members c. Corporate Members d. Founder Members e. Honorary Members. f. Fellows g. Life Fellows

Two additional clauses to be added before the final clause:

Fellows - shall be those persons whose application for membership satisfies eligibility criteria set by Council, is approved by Council and pay an annual subscription. This subscription shall be double the full membership fee paid by Ordinary Members. In all other contexts the expression Ordinary Members shall include Fellows.

Life Fellows - shall be Fellows of 10 or more years standing who are over 65 years of age. The Officers of the Association shall from time to time recommend the name(s) of person(s) deserving of Life Fellowship of the Association, and such recommendations must be ratified by Council. Life Fellows shall be absolved from paying annual subscriptions but in all other contexts the expression Ordinary Members shall include Life Fellows.

The final clause becomes:

The rights and privileges of Ordinary and Joint Members, Fellows and Life Fellows and of Corporate Members are as prescribed in Statute F, Statute H, and the By-Laws.

If this proposal is ratified by the membership then it is also proposed that the 28 existing ‘life members’ will be made ‘life fellows’.

The ability to award ‘life fellowship’ is deemed necessary to allow council flexibility in the next few years to accommodate long standing members who fall short of 10 years ‘fellowship’ at 65 years of age.

48