Contents September 2003 Contents BCA Administrative Office, Northern Networking Ltd, 1 Tennant Avenue, From the President...... 2 College Milton South, East Kilbride, Glasgow G74 5NA Council Members ...... 3 Scotland, UK Tel: + 44 1355 244966 Fax: + 44 1355 249959 From the Editor/Corporate Members ...... 4 e-mail: [email protected] Communications to the Editor ...... 5

News and Meetings ...... 6 NEXT ISSUE OF NEWS BCA Spring Meeting 2004 ...... 8 CRYSTALLOGRAPHY NEWS is Published quarterly (March, June, Book Review/Puzzle ...... 9 September and December) by the British Crystallographic Association. Submissions on any CCG Ninth Intensive Course in X-ray Structure Analysis ...... 10 subject related to crystallography are most welcome. If possible, please send text electronically 7th International School on the Crystallography of without special formatting. Biological Macromolecules ...... 11 Pictures are most welcome, but should be sent as separate, graphic files. Items for inclusion in Diamond - First User Meeting,19 May 2003 in RAL...... 14 the December 2003 issue should reach the Editor by 25 October 2003. Crystallisation 2003...... 16 BOB GOULD 33 Charterhall Road EDINBURGH EH9 3HS RSC Chemical Landmark: The Braggs at Leeds University, 1912-1915 . . . 17 Tel: 0131 667 7230 E-mail: [email protected] The 50th Anniversary of the Discovery of the Structure of DNA...... 19 The British Crystallographic Association is a Registered Charity (#284718) BCA Spring Meeting 2003: Synchrotron Radiation ...... 20 As required by the DATA PROTECTION ACT, the BCA is notifying members that we store your contact information on a computer database to simplify our administration. These details are not divulged to any High Throughput, Databases and Data Mining at York ...... 21 others without your permission. You may inspect your entry during the Annual Meeting, or otherwise by application to the BCA Administrative Office. We will be happy to amend entries at any time. High-pressure neutron diffraction and models of Titan ...... 24

COVER PICTURES Education SIG at the Spring Meeting – Reports on Available Courses . . 26 1. Not just girls are diamond’s best friends! 2. And the point group of this castle is…. 3. 50 years of snakes and ladders? ACA, Cincinnati, July 2003 - Micro symposium on Future Strategies for 4. Getting ready for the BCA 2004 Successful Crystallographic Computing...... 28 5. Hard at work in Durham

Forthcoming Meetings...... 30

1 From the President September 2003

The Spring Meeting programme to be able to note that the President’s Remarks itself is coming together, with the contribution made by the BCA Plenary Session theme in 2004 towards providing bursaries for being “Catalysis: from Metals to the Geneva (/Jerusalem) IUCr Macromolecules” which I think meeting is now back with us as meets very well the aim of hoped. This fund, provided by the providing a unifying session in Glasgow 1999 organisation which all strands of interest headed by Chris Gilmore and within the BCA can participate. I Judith Howard, is intended to be am certainly looking forward to an ongoing commitment to it. One of the most pleasing provide underpinning support for things for me at the programme IUCr meetings. After currency committee meeting was the exchange, the amount we will range of excellent topics now be able to offer Florence proposed – by no means all of 2005 is slightly below the original these could be included in the £25k fund, but we hope it will It is always a pleasure to start a programme. still be a substantial aid to that column like this with good news, meeting. and my good news on this Of course, with a packed occasion is the appointment of programme in our current model By the time you read this, the four new Honorary Members of of a 3-day Spring Meeting, it is summer will be in the past and the BCA. This accolade is awarded impossible to include everything, we will be looking forward to the to distinguished crystallographers and we are looking at ways of new academic year. From my who have made outstanding increasing the flexibility. The day personal perspective this means contributions to crystallographic preceding the SM has occasionally new challenges, as I have taken science and to the BCA. I am in the past been used for up a new appointment, based delighted to announce that the Workshops (particularly of the equally between the University of four new Honorary BCA Members hands-on variety), and this is a Glasgow and RAL. After spending are David Blow, Durward trend we can encourage, offering much of my career to date in a Cruickshank, Mike Hart and Workshops a more flexible Facility environment at ISIS, it will Judith Howard. Council aim to timeframe in which to operate. be good now to see things also consider nominations for We are also looking at ideas for a from another angle and I am Honorary Membership each year; Young Scientists’ day, so watch looking forward to it. Contacting these are welcome at any time out, you young scientists I have me, with comments you may from any member, or from the spoken to on this subject – you have about BCA issues, will be subject groups. have not heard the last from me! much the same as before, but with the option of getting me at On the subject of nominations, at As I write this, the summer either the Department of next year’s Spring Meeting in conference season is in full swing Chemistry in Glasgow Manchester, the Hodgkin Prize and I am in Cincinnati at the ACA ([email protected]) or as and Lecture will be awarded and meeting. It is good to see a before at ISIS delivered. As announced strong UK presence here and ([email protected]). Or of elsewhere in this issue, hopefully this will also be course, the opportunity of nominations for the Hodgkin reflected at the forthcoming missing me in two places rather Prize are invited. Also at ECM-21 in Durban - I know how than just one! Manchester, a slot has been hard the locals there have earmarked for the Bragg Lecture worked to put the meeting Chick Wilson which we are delighted to host together. On the subject of on behalf of the Bragg Lecture international meetings, it is good Committee.

2 Council Members 2003-2004

BCA Council Members Group Representatives Webmaster Dr Jeremy K. Cockcroft 2003 - 2004 Biological Structures School of Crystallography Dr. Andrea Hadfield Birkbeck College President (2006) Department of Biochemistry, Malet Street Prof. Chick Wilson, LONDON WC1E 7HX, Rutherford Appleton Laboratory, BRISTOL BS8 1TD, tel: 020 7631 6849 ISIS Facility, tel: 0117 928 7436, [email protected] CHILTON OX11 0QX [email protected] tel: 01235 82 1900 ext 5137 or 01235 44 5137 Chemical Crystallography [email protected] Dr Harry Powell Group Chairmen MRC Lab. of Molecular Biology Vice President (2004) MRC Centre Biological Structures Group Prof. Paul Fewster Hills Road Dr. Richard Pauptit PANalytical Research Centre CAMBRIDGE CB2 2QH Protein Structure Lab Cross Oak Lane tel: 01223 402423 AstraZeneca, REDHILL RH1 5HA [email protected] Mereside, tel: 01293 815714 Alderley Park, [email protected] Industrial MACCLESFIELD SK10 4TG, Prof. Christopher S. Frampton tel: 01625-516135 Secretary (2004) Department of Chemistry [email protected] Dr. Christine Cardin University of Southampton University of Reading Highfield Chemical Crystallography Group Dept of Chemistry SOUTHAMPTON SO17 1BJ Dr Alexander J. Blake Whiteknights tel: 02380 594167 School of Chemistry, READING RG6 6AD [email protected] University of Nottingham tel: 0118 9318215 University Park [email protected] Physical Crystallography NOTTINGHAM NG7 2RD Dr John Evans Tel. 0115 9513488 Treasurer (2006) Department of Chemistry, [email protected] Mr. David J. Taylor University of Durham, 35 Birchley Road, DURHAM DH1 3LE, Industrial Group Billinge [email protected] Prof. Christopher S. Frampton WIGAN WN5 7QJ Department of Chemistry tel: 01744 893108 University of Southampton [email protected] Highfield Co-opted Members SOUTHAMPTON SO17 1BJ Immediate Past-President (2004) tel: 02380 594167 Prof. Chris J. Gilmore Prof. P. Barnes, [email protected] Department of Chemistry Department of Crystallography, University of Glasgow Birkbeck College, Physical Crystallography Group GLASGOW G12 8QQ Malet Street, Dr P.A. Thomas tel: 0141 330 3716 LONDON WC1E 7HX Department of Physics [email protected] tel: 020 7631 6817 University of Warwick [email protected] COVENTRY CV4 7AL Ordinary members tel. 0113 233 2538 Dr Alexander J. Blake (2006) Professor John Helliwell [email protected] School of Chemistry, Department of Chemistry, University of Nottingham University of Manchester, Full committee details on the University Park MANCHESTER, M13 9PL BCA website NOTTINGHAM NG7 2RD Tel. 0161 2754686 http://bca.cryst.bbk.ac.uk/BCA/ Tel. 0115 9513488 [email protected] [email protected] ACKNOWLEDGEMENTS: BCA Sponsors Dr Elspeth F. Garman (2006) The British Crystallographic Laboratory of Molecular Biophysics Ex-officio Members Rex Richards Building Association is grateful to Birkbeck Editor “Crystallography News” College, University of London, South Parks Road Dr Robert Gould who host and manage the server OXFORD OX1 3QU 33 Charterhall Road for our website. Tel. 01865 275398 EDINBURGH EH9 3HS [email protected] Tel: 0131 667 7230 [email protected] Dr Peter C.E. Moody (2006) Department of Biochemistry Education Officer Adrian Building Mrs K.M.Crennell University of Leicester ‘Fortran Friends’ University Road P.O.Box 64 LEICESTER LE1 7RH DIDCOT OX11 0TH, Tel. 0116 2523366 tel: 01235 834 357 Email [email protected] [email protected]

3 From the Editor Corporate Members

the Royal Society, in which he Editor’s Remarks suggests that a sculpture based Corporate Members on the DNA structure might be Anachem Ltd deCODE genetics commissioned for that vacant (Emerald Biostructures) fourth plinth in Trafalgar Astex Technology Hampton Research Bede Scientific Square. He continues, “The Instruments Ltd International Centre for Diffraction Data double helix structure of the Bruker/Nonius Oxford Cryosystems DNA molecule has great Chemical aesthetic beauty and could be Computing Group Oxford Diffraction incorporated by any of the six Cambridge PANalytical Crystallographic Data short-listed artists into a novel Centre Rigaku MSC and eye-catching design. What could be better than to create something that highlights, and stimulates public interest in, the BCA Corporate Membership best of both modern art and science?” One hopes that the The BCA values its close ties with “snakes-and-ladders” design on commercial companies involved As the President says, it is always with crystallography. To enhance the postage stamp will not be a pleasure to start with good these contacts, The BCA offers used as a starting point! news, and what we can do is to Corporate Membership. Corporate Membership is available on an fill out his modest statement In this issue we have put news annual basis running from about himself. He is now Regius from the groups into a more 1 January to 31 December and Professor of Chemistry at includes the following benefits: clearly defined single section, Glasgow, occupying a chair with which we hope will encourage • Up to 10 free BCA memberships an excellent crystallographic more cross-fertilisation. In order for your employees. history, as it was held by both to save space – and discourage J.M. Robertson and George Sim. • A 10% discount on exhibition copies being mutilated – stands at the annual Spring Welcome back to the other end application forms for Group Meeting. of the Forth and Clyde Canal! Meetings are not being printed. • Free insert in the annual Spring These are generally conveniently Meeting delegate bag. More good news is that the last printed from the Group issue of Crystallography News • Two free full registrations to the websites, which are given at the annual Spring Meeting. did not make a financial deficit. top of each item. Also a couple For the time being, we are trying • Ten complimentary copies of the of very good reports from to restrict the central pages of quarterly BCA Newsletter. Arnold Beevers bursars have each issue to 32, and we • Corporate Members will be listed been included. apologise to those of you who in every BCA Newsletter wrote articles for June which are and on the BCA Web Site with Let us know what you think! links to your corporate site. only appearing now. They do Please note that the editorial E- help to complete an issue which mail address has been changed The cost of this membership is has to be got ready too early to £600.00 per annum to [email protected] take in much from the major summer meetings. The ACA has Bob Gould To apply for Corporate just ended and Durban is still in Membership, or if you have any the future as we go to press. enquiries, please contact: BCA Administrative Office Northern Networking Ltd In the jubilee year of the DNA 1 Tennant Avenue, College structure, we have our bit to Milton South offer in this issue, thanks to Kate East Kilbride G74 5NA Phone 01355 244966 Crennell. She also points out a Fax 01355 249959 recent letter to the Times (July e-mail [email protected] 30) from Lord May, President of

4 Communications to the Editor September 2003

From Professor Dolding- the level of charlatans to the Beedle and others eventual degradation of science? WANTED Out of print textbook: Yours sincerely, Dear Sir, ‘Principles of Nucleic Acid I wish to declare my affrontation Structure’ by W. Saenger P. Dolding-Beedle at encountering yet another Egregious and Regal Professor of I am starting a new EPSRC- ostensibly “scientific” paper in Honesty in Science. funded project on liquid- the literature which heralds a International Centre of crystalline DNA, and would like new crystal structure that has Excellence in Environmentally to purchase a copy of the out-of- “self assembled”. I may be out of Clean Self-Assembling print textbook ‘Principles of date, but I thought that was Femtosecond Ultra-Nano Nucleic Acid Structure’ by W. rather normal behaviour for a Biomaterial Innovation Saenger, Springer Verlag, Berlin, crystal? Have these authors 1984, ISBN: 3540907610. If you (and Name-and-address-supplied) discovered that normal crystals have a copy you would be willing do not self assemble? - that to sell, please contact: standard, everyday crystal Prof. John M. Seddon growth is actually the From Dr Tamzin Lafford Department of Chemistry, responsibility of little workmen, Imperial College London with little hard hats? - that Dear Mr. Gould, Email: [email protected] typical crystal growth rates can Tel: 020-7594-5797, giving an I noticed in the June edition of be explained by the number of indication of the condition and Crystallography News (page 28) these little workmen who are the price. working versus those that are the verbose variation on drinking little cups of tea, while “Twinkle, twinkle, little star”. I reading little tabloid newspapers had seen a very similar version Home for old copies of Acta B in little wheelbarrows? - and that before: I’m hoping you or someone in size, mosaicity and crystal quality Scintillate, scintillate, globule BCA may be able to help me find can usually be predicted by aurific, a home for 10 years of Acta Cryst carrying out suitable QA Fain would I fathom thy nature B: Volumes B27 (1971) to B36 procedures on the workforce? If specific, (1980) inclusive. The 10-year run is such be the case, we can only be Loftily poised in the ether complete though the indexes may grateful to those who have capacious, not all be there. I seem to discovered new materials that Strongly resembling a gem remember an appeal from actually do behave in the way we carbonaceous. someone in Crystallography News had always thought to be This was quoted by Robert a year or two ago for old journals normal. Barrass in “Scientists Must Write” to go to either Eastern Europe or (Chapman and Hall, 1978) as an developing countries. These And don’t get me started on all example against using journals emerged during a clear those other unnecessary unnecessarily long and out at home, still in their boxes neologisms, such as: “nano”; complicated words when from when I changed jobs in 1990, “femto”; “biomaterials” or explaining something. He says it and if they haven’t been used for “clean energy source”; with the is anonymous. “Aurific” would that long, it’s time to dispose of associated hyperbolic aura relate to golden properties, while them. It seems a shame to just marking a half-formed idea in “vivific” in your earlier throw them out when they might search of generous funding! correspondence relates to be useful to someone somewhere. “enduing life”. If it helps. I may be able to In the eyes of the public, we are arrange transport by twisting the often considered lowly enough. Best regards, arm of the lab’s driver. Must we allow our meaningless Jim Chisholm Tamzin Lafford drivel to drag us down further to Minerals and Fibres Section Senior Applications Scientist Health and Safety Laboratory [email protected] Broad Lane, SHEFFIELD S3 7HQ

5 News and Meetings BSG and CCG

Twenty-first Annual which is located on the Milton News and General Meeting Road Science Park on Wednesday To be held on Friday 19th November 12, 2003. The local meeting December during the BSG 2003 organizer is Vanessa Hoy. announcements Winter Meeting at New Lecture So far, the following have agreed Theatre 2, Birkbeck College to speak: from the Groups Frank Allen, CCDC: The future of Provisional Agenda Crystallographic Publication • Minutes of 2003 annual meeting (York) Kirsty Anderson, RSC: Publishing Biological crystallography in chemical Structures Group • Matters arising on the minutes • Chairman’s Report - journals http://bca.cryst.bbk.ac.uk/bca/bsg/ Dr. Richard Pauptit Richard Cooper, Oxford: welcome.htm • Secretary/Treasurer’s report - Validation-as-you-go? Dr. Andrea Hadfield John Davies, Cambridge: • Committee Membership and Unpublished structures Officers (2003-2004) Tony Linden, University of Zurich: • Future Annual General Meetings Validation • Any Other Business Peter Murray-Rust, Cambridge: e-Science and CIF/XML Biological Structures Group Winter Meeting 2003 Offers of short presentations (up The BSG winter meeting will be Arnold Beevers Bursary Fund to 30 minutes) should be sent to held on 19th December in The Biological Structures Group the program organizer, Dr Simon London this year. Organiser: has made a small contribution to Parsons, Department of Richard Pickersgill. Details will this BCA bursary fund, and Chemistry, University of follow (Time of writing: July 26th intends to make this a yearly Edinburgh, Edinburgh, EH9 3JJ 2003). These will be posted on contribution. Remember that as Tel: (0131) 650 5804 the BSG Website as they become members of the BCA, BSG E-Mail: [email protected] members are entitled to apply for available. Andrea Hadfield bursaries to attend meetings Registration forms are available from this fund. See the BCA as PDFs and in MS-Word 97 (Mac website for details. Remember to Word 98) Format (as e-forms) on use gift aid to enable the BCA to Chemical the CCG home page reclaim tax on your subscription - Crystallography Group (http://bca.cryst.bbk.ac.uk/BCA/ the money reclaimed in this way http://bca.cryst.bbk.ac.uk/BCA/ CCG/ccg.html) and should be sent is also paid into the Bursary Fund. CCG/ccg.html to Dr Harry Powell. Address and e-mail on page 3. BSG AGM Nominations are sought for the Registration is £15 for members position of Vice-Chairman which and £27 for non-members, but is vacant. There will be an will be free for bona-fide student extraordinary General Meeting at members of the BCA and also for the BSG winter meeting this year retired members. where the election for this post CCG Autumn Meeting will be held. Please send Autumn Meeting 2003 - Beyond There is extremely limited car nominations for this post to Refinement; What Happens Next? parking available on site, but the Andrea Hadfield along with Sponsored by Rigaku/MSC and Cowley Road Park and Ride site additional agenda items to the Accelrys (which has free supervised Secretary by 31st November parking) is a short walk from the ([email protected]). The CCG Autumn Meeting 2003 Science Park. will take place at the Accelrys Center of Excellence, Cambridge, Harry Powell

6 News and Meetings IG and PCG

Industrial Group B. Non Ambient Applications Physical http://bca.cryst.bbk.ac.uk/bca/ 15:45 ...... To be announced Crystallography Group 16:10 ...... To be announced ig/ig.htm 16:35 ...... Catalysts: http://bca.cryst.bbk.ac.uk/bca/pcg/ Steve Norval, ICI plc meetings.htm

17:00...... Adjourn for Evening programme

17:45...... Introduction to Ron Jenkins Memorial Lecture- Dave Taylor PCG Autumn Meeting 18:00...... Ron Jenkins The autumn meeting to be held Industrial Crystallography Forum II Memorial Lecture on Monday 8 and Tuesday 9 will be held at Birkbeck College, December at Cosener’s House, London on 13 and 14 November. FRIDAY 14TH NOVEMBER Abingdon, Oxon. The theme of The Meeting fee is £50 (£25 9.30 ...... Industrial Group Award the meeting is “disordered concessions); non-member Lecture – Colin Small, materials”. We have a working supplements apply. Rolls-Royce plc title of “Probing Structure at the The draft programme is: 10:30 ...... Coffee Nanoscale - Fact, Fiction or Hype?”. The philosophy of the THURSDAY 13TH NOVEMBER 11.00 - 12.30 PARALLEL SESSIONS meeting concerns the range of 10.00...... Registration A. Pharmaceuticals - approaches/techniques used in 10.30...... Coffee Amorphous Materials studying the “disordered” 11.00...... To be announced systems of interest, in particular 11.00-12.30. . Crystallography in 11.30...... To be announced the development of analytical Industry - Non Ambient 12.00...... To be announced 11.00...... In situ diffraction from techniques used in extracting the materials and B. Industrial Applications scientific information. The level macromolecules under 11.00...... To be announced of the presentations should microwave irradiation. 11.30...... To be announced appeal to beginners and experts 12.00...... To be announced – Andrew Harrison, alike. For those interested in Phil Holdway, QinetiQ University of Edinburgh attending this meeting, further 11.30...... To be announced 12.30...... LUNCH – a buffet lunch details will be available at the 12.00...... To be announced will be provided PCG website: 12.30...... LUNCH – a buffet lunch 14:00 -15:30 Instrumentation - Past (http://bca.cryst.bbk.ac.uk/bca/pcg will be provided present and future /meetings.htm). 14.00-15.15 . PARALLEL SESSIONS 14.00 ...... Past Information can also be obtained A. Pharmaceuticals - 14.30 ...... Present – from me at [email protected]. Non Ambient applications Judith Shackleton, 14.00 ...... To be announced Manchester Materials Jonathan Wasse 14.25 ...... To be announced Science Centre. 14.50 ...... To be announced 15.00 ...... Future - B. Crystallography in Alun Bowen Lecture Materials Science 14.00 ...... To be announced 15.30...... Tea & Close 14.25 ...... To be announced Please keep an eye on the 14.50 ...... To be announced Industrial Group Web site: 15:15...... Tea http://bca.cryst.bbk.ac.uk/bca/ig/ig .htm for links to the latest 15.45-17:00. . PARALLEL SESSIONS programme information, details A. Pharmaceuticals - Polymorphism & of local hotels and to download Case Studies a registration form. 15:45 ...... To be announced 16:10 ...... To be announced David Taylor 16:35 ...... To be announced

7 Spring Meeting 2004

data and the full supporting case for the nominee including up to 6 Scientific suitable publications as references. Eligibility for this triennial award is Sessions not subject to any restrictions of BCA The scientific sessions for the 2004 Spring Meeting 2004 age, nationality, or past and present places of work. It is BCA Meeting will again 6-8 April anticipated that the next concentrate on “hot-topics” in the recipient's name will be field of crystallography. The main UMIST announced with the details of the theme and Plenary Session is Prize lecture in the March 2004 Catalysis: from Metals to issue of BCA Crystallography Macromolecules; this will lead into News. Previous recipients are: a sub-theme on Molecules in 1991 D. W. J.Cruickshank Medicine covering both chemical 1994 G. Bricogne and biological aspects. There will 1997 M. M. Woolfson be sessions on Small Angle X-ray 2000 U. Arndt Scattering, which will be preceded by a workshop on the subject, thus Chick Wilson offering a good introduction to this subject and an indication of the state-of-the-art. Similarly, General Incommensurate Structures will be covered with sessions and a Information workshop. Another topic of importance to all crystallographers THE BCA SPRING MEETING will is The Use of International Tables. take place at UMIST from The emphasis will be on symmetry, Tuesday 6 April to Thursday 8 which will be a plenary session and April 2004. The Spring Meeting for those interested in a deeper Dorothy Hogdkin will follow the same format as insight; this will be followed by a the 2003 meeting and will run session on Advanced Aspects of Prize 2004 for 3 full days. We will again be Symmetry. There will be other Call for Nominations offering one-day registrations. more specialized sessions including Nominations are invited for the Non-Bonded Interactions and fifth award of this prize, which The Spring Meeting will take Public Domain Software as well as will be presented at the BCA place in the Renold Building, part workshops on the CRYSTALS and Spring meeting in April 2004 at of the Manchester Conference CCP4 software suites. There will UMIST. The Centre at UMIST. The conference also be a Special Interest Group prize of the BCA was instituted on facilities at UMIST are excellent session on DIAMOND that should the occasion of her 80th birthday for both delegates and be of interest to a large in recognition of her great exhibitors. The facilities are proportion of the crystallographic contribution to science in general centrally located and are easily community. and to crystallography in accessible by both public particular. Nominations for the transport and by car. Car parking The Bragg Lecture will be 2004 prize are welcomed from for 700 vehicles is available on- incorporated into the UMIST BCA any part of the crystallographic site. All scientific sessions, poster as well as the Dorothy Hodgkin community and should be sent to sessions and a commercial Prize Lecture. The Prize Lectures the President of the BCA, to reach exhibition will take place in the for the Physical and Chemical him by 31 October 2003. E- Renold Building. Both en-suite Crystallography Groups will take mailed nominations are and standard accommodation is place as usual, as well as the encouraged.Nominations should of a high quality and is a short general Poster Sessions. be presented on not more than 2 walk from the conference venue. pages and should include the Paul Fewster minimum of essential biographical Euan Woodward

8 Book Review Puzzle Corner

Crystallisation of detail illustrated by examples Polymers from the literature. In the theory (Second Edition) Vol. 1 sections relationships between different approaches are PUZZLE Equilibrium Concepts explained and the limits of This month’s puzzle is similar to applicability are noted. Examples the “trackword” in the Radio Leo Mandelkern, are drawn from a comprehensive Times. The solution is a highly Florida State University range of polymers, significant crystallographic nine- Cambridge University Press, 2002 predominately synthetic polymers letter word obtained by using all Price: £75.00 (hardback) (not just polyolefins as sometimes the letters in the diagram in ISBN 0521816815; xiii + 433 pages. happens) but biological polymers turn, passing horizontally, such as proteins are also vertically or diagonally from Polymer crystallisation has been included. On average there are each letter to the next. Try to studied from both an academic over 100 references per chapter find as many shorter words as possible formed in the same and an industrial point of view covering a wide spread of way. If a tie breaker be needed, for well over 50 years. It is still an authors and publications. With it will be the largest number of active field with different schools many people now relying on such credible (in the Editor’s of thought, surprises turning up electronic literature searches it is estimation) words found! and a general acknowledgement helpful to have older classic that certain aspects are still not references together with more well understood. Thus the recent ones. publication of the first volume of O M P the second edition of The chapter headings describe Mandlekern's 'Crystallisation of the scope of this book: Polymers' is to be welcomed. The introduction, fusion of Y R H first edition, published in 1964, is homopolymers, polymer-diluent now hard to find and obviously mixtures, polymer-polymer needs updating. The expansion in mixtures, fusion of copolymers, the field is such that this new thermodynamic quantities, fusion L O P edition comes in three volumes: 1 of cross-linked polymers, and – Equilibrium Concepts, 2 – oriented crystallisation and Solution for June puzzle. This was Kinetics and Mechanisms and 3 – contractility. There are useful won outright by Jim Trotter this Structure, Morphology and tables of thermodynamic time! He looked up the IUCr Properties. properties determined by a Commission’s report on the web, variety of different techniques and got each one spot on. He also found many other ways of Only a person like Professor but it is unfortunate that the categorizing friezes, the most fun Mandelkern who has worked in pages containing these large being the Conway notation: John this field most of his life could tables are unnumbered. Conway uses the print of a left undertake such a task. He brings Otherwise the book is well foot pointing along the direction together underlying principles, indexed. of the frieze as an asymmetric unit; if you do this, you should be illustrated by numerous examples able to derive the origins of the and comments on both This (together with the next 2 names he uses. For more theoretical and experimental volumes) will be an important information check out: limitations. reference book for scientists and http://www.joma.org/vol1- engineers working in the field of 2/framecss/rintel/Math/seven.html The first volume makes it clear polymer crystallisation. that although kinetic factors Int. Tabs Conway often dominate the observed Mary Vickers 1) ppppppp p1 hop 2) xxxxxxx p2mm spring jump structure one must begin with an 3) pqpqpqpq p1m1 sidle understanding of equilibrium 4) pqbdpqbd p2mg spinning sidle 5) cccccccc p11m jump concepts. Each chapter starts 6) pdpdpdpd p211 spinning hop with an introduction and some 7) pbpbpbpb p11g step theory progressing into more

9 CCG Durham Course September 2003

BCA/CCG Ninth Intensive Ireland, and many other overseas refinement techniques and Course in students already working in the structural interpretation. The X-ray Structure Analysis UK. This gave the Course its Course finished with two lectures typically strong international given by staff of the Cambridge Trevelyan College, University of character. All lecturers and tutors Crystallographic Data Centre: Durham, 7–15 April 2003 are present for the duration of Owen Johnson on their new CIF the Course, and available for editor, enCIFer, and Lucy Purkis on The Ninth Course generally informal questions or discussions: Mogul, the new knowledge-based followed the successful format of it is common to see tutors devote library of intramolecular its predecessors, but it continues all or part of their coffee breaks geometries derived from the CSD. to evolve to reflect developments to helping students with in single crystal structure analysis. particular problems or queries. This year we increased the The immense skill, effort and number of lecturers from four to commitment by the group tutors five, with Simon Parsons the new in engendering cooperation and recruit. We also had several new collaborative working is a members of the tutoring staff. As distinctive and vital part of the in previous years the course was Course and, judging by student oversubscribed, even with an feedback, one of the most extra tutor group this year. This appreciated. This time we aimed continued high demand shows to provide more support in the Undivided attention at an evening session how highly the Course is form of late-afternoon surgeries: regarded by the crystallographic it was intended that the lecturers community both here and provide these, but they were The evenings were given over not overseas. largely (and very effectively) used only to the Matrix Mixer, but also by students working within their to sessions on crystallisation, a own tutor groups. (partly crystallographic) bar quiz, an expert panel and student The Course began on the first presentations. In the last of these, afternoon with some gentle each tutorial group worked to introductions, including a produce a science-based reminder by David Watkin about presentation, i.e a ‘performance’ some essential mathematics in of spoken word, singing or the so-called “Matrix Mixer”. The actions and these were all of a Course continued for a further very high standard, hugely seven days with one much entertaining and surprisingly Who said mirror symmetry makes for needed afternoon and evening informative. One evening session inefficient packing? off: it is intensive for everyone was the Ceilidh, where dancing The Course is based around involved, but particularly for the skills are optional. The Course lectures interspersed with students and tutors. Dinner took place on the final tutorials in small groups of eight evening, where those responsible students: this time we had ten The Course covers all aspects of for making the Course a success – groups, a total of 80 students. structure determination, sponsors, organisers, lecturers, The students came from a wide including fundamental concepts tutors, students and local staff – range of places, fields of study of symmetry, diffraction, Fourier were all thanked for their efforts and backgrounds, and had a synthesis, direct methods, least- and everyone has a chance to similarly wide range of squares refinement and their relax after a very busy week. experience of single crystal application to solving and structure determination. Many of interpreting structures. The more The Course was clearly much them were from overseas, practical aspects covered in appreciated by the students, who including from Portugal, lectures included topics such as provided us with valuable Denmark, Yugoslavia, France, crystal growth techniques, data feedback which will inform the Armenia, India, Finland and collection, structure solution, content and structure of the next

10 CCG Durham Course Biological Macromolecules

Course in 2005. There continue to The Intensive Course is a unique room, with magnificent, ornate be particular challenges in the resource, offering concentrated frescos and the adjoining equally wide range of previous study and learning support not magnificent rooms were used for experience of mathematics and available elsewhere. the poster sessions. Unfortunately crystallography. We are Computational black boxes the formal gardens to the front of considering a number of ways to abound in crystallography. In the Villa that run to the edge of provide more support for the many cases these work the Lake were closed off for mathematical aspects of the reasonably well with their default renovation work. Course. This year Peter Main settings, but only by really kindly ran an impromptu session appreciating how they work can on essential mathematics, but in difficult or non-routine problems 2005 this should be a formal part be solved: developing this of the introduction to the Course. understanding is a prime objective of the Course. The A book based on the Course, Tenth Course is currently being written by one past and three planned, and will take place in current lecturers and entitled Durham in April 2005. “Crystal Structure Analysis: Principles and Practice” was Special thanks are due to Villa Olmo published by OUP in late 2001 organisations which generously and has been very favourably provided financial support for the reviewed. See Crystallography Course: EPSRC, IUCr, ICDD, The conference began at 3pm on News, December 2002, page 33. Chemical Computing Group Inc, Saturday the 10th May with a Bruker-Nonius AXS, Pfizer Ltd, few introductory words from the Oxford CryoSystems and Rigaku organizer Kristina Djinovic- MSC. Carugo. This was followed by the opening lecture 'From DNA Sandy Blake sequence to Protein Structure' by Course Director 2003 Terry Brown (UMIST, UK). The lecture set out the historical road from Mendel’s theories to DNA 7th International School structure, which was appropriate in this 50th anniversary year. It on the Crystallography then proceeded to genomics, Tutorial group hard at work of Biological proteomics and metabolomics. Macromolecules The talk raised the disadvantages The venue was again a highly of these 'omics' techniques, successful element of the Course. Villa Olmo, Como, referring to them as 'stamp Trevelyan College offers lecture Italy May 10 - 14, 2003 collecting' methods. The speaker facilities in close proximity to pointed out the place that accommodation, catering and The conference was set in the structural biological social amenities, so that different beautiful surroundings of the Villa crystallography would have in aspects of the Course can be Olmo, on Lake Como. The Villa this century and that it would smoothly integrated. was built in 1797 and was visited provide insight into the functions by Napoleon Bonaparte in the of the gene products. Three talks The number of scientists who same year. Since 1982 the Villa has followed regarding the depend on crystallographic been the home of the 'Alessandro expression of recombinant structure determination continues Volta' Centre of Scientific Culture proteins and assessment of their to grow, as does the demand for and has hosted many international quality. One talk of interest was structural results: it is an essential events. Lunch was served daily at that of Imri Sinning (Heidelberg, technique but one where they the villa, and refreshments were Germany) who talked about use must acquire expertise quickly provided in the grounds. The of transgenic Drosophila in the and alongside other methods. ballroom served as the lecture expression of membrane proteins,

11 Crystallography News September 2003

expressing them in the insect eye. covering enzymes, receptors, strategies for HTP protein Apparently the freezing of the signalling proteins, glycoproteins, production. Valerie Campanacci flies in liquid nitrogen and a DNA, complexes and both NMR (Marseille, France) gave an shake and sieve method rapidly and X-Ray methods. The final example of laboratory scale purifies the heads of the flies session of talks for day two were structural genomics, highlighting away from their other on software, validation and high the bottlenecks and success rate components! resolution structures. Garib so far. The major bottleneck is Murshudov (York, UK) talked obtaining high yields of soluble The structure of the spindle about the principles of recombinant protein and the checkpoint complex Mad1-Mad2 macromolecular refinement and success rates so far appear to be important in the cell cycle was Alwyn Jones (Uppsala, Sweden) low. The target strategy in this reported by Andrea Musacchio talked about interactive electron case was to aim for the 'low- (European Institute of Oncology, density map interpretation using hanging' fruit, so one might have Milan) on day one. Wolfgang the program '0', demonstrating hoped for a higher success rate. Baumeister (Max-Planck Inst. some of the new tools available in Jan Lowe (Cambridge, UK) also Germany) gave the last lecture of the program. Alwyn provided talked about the HTP strategy and the day describing a different much entertainment in his talk by estimated that each crystallization structural approach using electron having an apparent amazement experiment cost 10 pence and tomography to provide 3D images with the 'slide-changing' abilities with around 400,000 experiments of the cells entire proteome. The of Microsoft PowerPoint! Gerard done and only 35 structures day was brought to a close with a Kleywegt (Uppsala, Sweden) solved it is still very expensive wine reception held at the Villa. discussed the limitations and with relatively low success, given The reception was intended to be uncertainties in experimentally the target selection procedures. outside, but the onset of rain saw determined structures and ligands All of the HTP strategies appear it moved to a veranda. and the requirement for structure to use the vapour diffusion factors to be made available for method of crystallization and Day two saw a number of lectures the calculation of the electron there appear to be some issues on data collection, structure density maps, thereby allowing with the success of the dish solution and refinement. These the viewer/reader to validate the sealing robots and protein ranged from talks about how to structural information presented wastage. Julie Wilson (York, UK) obtain better data and maximize to them. The last lecture of the talked of the progress being 'in-house' data collection, day by Claude Lecomte made at crystal image recognition improving diffraction quality of (Vandoevre-les-Nancy) covered and the success she is having and crystals and designing the ultra high resolution and the Anne Poupon (Gif-Sur-Yvette, diffraction experiment. The possibility of calculation France) talked about HalX, an detector requirements were electrostatic potentials and electronic lab-book, putting an discussed along with data protein ligand interaction energy. emphasis on the importance of processing strategies and recording all negative measures of quality. The next The sessions on Monday were experimental results alongside the session included talks about MAD dedicated to high through put positive. phasing and maximum likelihood methods and techniques. The day molecular replacement was opened with a lecture by Dimitrij Victor Larnzin (DESY, Hamburg, discussed by Airlie McCoy Frishman (Neuherberg, Germany) Germany) provided a 'musical' (Cambridge, UK) using an on target selection for high movie of the automated beamline imaginary dice game! through put projects. He discussed equipment as DESY, set to a tune the ways in which groups had by Shania Twain, with a finale After lunch at the Villa there was selected a target area and the robotics 'dance' to Blur! He also the first of two poster sessions, ways in which this target area was provided statistical trends in the held in two more of the Villa’s further reduced by the removal of data collected at DESY in the last ornately decorated rooms. Some typically difficult proteins, such as year, discussing what they may 53 posters were presented on membrane bound proteins. Par imply for the future. On the structural research topics from a Nordlund (Stockholm, Sweden) tunable beamline BW7A only 38% diverse array of organisms, followed this with a talk about of structures are being solved

12 Crystallography News September 2003

within I month and SAD Tuesday morning began with a schools held in the past and on experiments are dominant on this lecture from Ulrich Gohlke how wet and cold they had been tuneable beamine. There seems to (London, UK) on the structural and that we had been very lucky be a trend towards smaller crystals analysis of proteins by with the hot weather we had and larger proteins, with larger transmission electron microscopy experienced. He mentioned the unit cells becoming more common. and its use with larger proteins. crystallography 'underworld' who He also talked about the program This talk was followed by Werner organize these events, implicating BEST being developed by Gleb Kuehlbrandt (Frankfurt, Germany) the absent organizer Keith Wilson Bourenkov and Alexander Popov discussing electron microscopy of (York, UK) as the 'Godfather', (Max-Planck, Germany). The membrane and transport proteins. clearly demonstrated with program provides an automated Dimitri Svergun (DEST, Hamburg, photographic evidence! After experiment strategy for data Germany) finished the session by thanking the organizers, collection. Ed Mitchell (ESRF, talking about small angle X-Ray secretariat and support staff he Grenoble, France) also provided scattering and neutron solution proceed to show some pictures of and insight into the automated set scattering, providing shape the sun-bathing delegates in the up at ESRF, discussing the 'Fed-Ex' information and techniques that grounds of the Villa and, keeping type of experiment already in use can be used to improve the to the animation standards set, by some industrial users. Gerard information acquired by these proceeded to show a movie of the Bricogne (Cambridge, UK) and methods. The rest of the talks for diggers in the fenced off Villa George Sheldrick (Göttingen, the day were presentations on garden, with the promise that a Germany) discussed experimental structures obtained, which were as good percentage of the student phase information and how varied a selection as the poster delegates get invited back to progress was being made towards session. speak! dealing with phasing in a HTP world. Anastassis Perrakis Day 3 also saw the second poster The conference provided many (Amsterdam, Netherlands) provided session where a further 53 posters insights into the future of insight into the program ARP/wARP, were presented. The structure protein crystallography and towards automated model building talks were of high quality, allowed the delegates the and Udo Heinemann (Berlin, providing many insights into opportunity to hear how some of Germany) talked about BESSY at structure function relationships, the new high through put areas the Protein Structure Factory in complex formation and DNA are progressing. For the student Berlin. He discussed their target binding. Almost all of the speakers delegates this has emphasized strategy, protein production and provided an animation of their the career openings in the field automation. Again, success rates protein structures, with some and allowed us to see our own seemed low, out of 600 targets only providing ambitious 'morphs', work in a broader scale. We had 163 were expressed as soluble demonstrating domain the opportunity to put faces to proteins and only 115 were in high movements. It seems that a new many of the renowned names in yield quantities, giving a success 'minimum' level of animation had the field and to speak to them. rate at the protein production point been set for talks! of about 20%. Of the 163 proteins Having met fellow students from produced to date, only 60 had been Day 4 saw a continuation of the all over Europe, the purified to date. David Stuart structure talks. The final lecture overwhelming feeling that I came (Oxford, UK) talked about 'SPINE' came from Kim Hendrick (EBI, UK) away with was that we are all (structural proteomics in Europe), about EBI-MSD (The European equally enthusiastic about the again highlighting the difficulties in Bioinformatics Institute field we have chosen to go into obtaining soluble recombinant Macromolecular Structure and that this promises a strong proteins. The day was closed with a Database). The emphasis was on future for biological lecture from Eric Hovestreydt the newly developed search tools macromolecular crystallography (Broker, Netherlands) about on the database and the flexibility in Europe. detectors, with particular reference this had for users. The conference to the use of CCD detectors with was closed with a few words from Kirsty Line 'in-house' X-Ray sources. Phil Evans (Cambridge, UK). He University of Exeter commented on the previous 6

13 Diamond User Meeting September 2003

Diamond - First User between the ground surface and Meeting,19 May 2003 the 600mm thick experimental in RAL hall floor. The floor under the storage ring will be 850mm thick.

Gerd Materlik welcomed users to A 'turnkey' contract will be let for the meeting held to inform them the construction of the injector, a on the Status of the Diamond 100Mev Linac with a maximum Project, Phases 1 and 2 of the frequency of 5Hz. The booster Beam line selection process and magnets are designed; a 'Call for get feedback on their needs. He Pile drivers in action in July Tender' for 'magnet and vacuum reported that Diamond Light Finally he announced that girder assemblies' will be issued Source Ltd (DLS) now had 60 staff Richard Nelmes had just been shortly. These will be installed and and expected to have 100 by the made a Fellow of the Royal commissioned by DLS staff. end of 2003. He anticipates that Society in the list of new Fellows the main construction challenge for this summer, presented him There will be 7 insertion devices in will be the small source size and with a celebratory bottle of Phase 1; a vacuum undulator maintenance of the floor stability champagne and asked the based on an ESRF design with gap to less than 1 Micrometer during audience to join him in offering taper mechanism should allow the time of an experiment. Richard our congratulations. possible installation of a smaller side station later. The storage ring PLANNED TIMETABLE Richard Walker, Technical air conditioning system is planned March 2003 Begin enabling works Director, then described the to be similar to the Swiss Light status of the machine and office Source with variation of ± 0.5° C. May 2003 Pile driving begins to building. The machine design has The temperature of the lower 4m stabilise the machine a large capacity for insertion of the experimental Hall will be foundations. beam line devices with 24 'cells' controlled to ±1°C on a given day, October 2003 Begin the main arranged with a 6 fold symmetry. with a seasonal variation of 5°C. building works They are hoping for an initial beam current of 300mA and Colin Norris described the Science eventually hope to reach 500mA. Program. 7 beamlines are planned for development by The 3 floor Office building will be 2007 in Phase 1; in Phase 2 14 linked by a covered bridge over more beamlines should be the machine perimeter road to available by 2011. The beamlines the machine building. The offices are grouped in a 'Village will be a mixture of Open Plan in Philosophy' with those for 'Life the central part with cellular Sciences' together and 'Surface offices on the outside. Science', 'Nanostructures' and Removing the old concrete from the 'Extreme Conditions' near to former RAF runway in warm dry Providing stable ground 'Magnetism and Materials' and weather caused much dust. The conditions for the machine is concrete was broken up and used in other possible spectroscopy other foundations difficult because of the variation beamlines. During construction in soil properties across the site each beamline will have 2 and because the underlying rock Beamline scientists and a September 2004 Begin machine is chalk with a seasonal variation technician; they will collaborate installation and construction of of the water table. Only a with other laboratories, sharing Office Block due for completion solution based on piles will give the best practice with the SRS at in August 2005. Hope for a beam suitable stability, with a Daresbury, with Soleil and the in the storage ring by January compromise between static and ESRF in France and the Swiss Light 2006, to start beam line dynamic parameters. The piles Source. Beamlines for all possible commissioning in June allowing will be unsleeved, with a 600mm experiments will not be provided the first users in January 2007. disc, 11 metres deep and 3 meters at Diamond, instead the 3 source separation. There will be a void

14 Crystallography News September 2003

scenario outlined in the original friendly control system will be • What steps can be taken to Woolfson report is assumed with useful to the physical sciences in ensure a smooth migration of separate accelerators offering a materials, environmental science User programmes from SRS to range of complementary energies. and process problems in Diamond? For example some facilities will be engineering. Catalysis studies are • What are the implications for at Soleil, but notable absences at applicable to the development of Diamond of the future operations the moment for Diamond are: greener fuels, pharmaceuticals of Soleil and possibly 4GLS? single crystal X-ray diffraction, and artificial fragrances. The • How can Diamond broaden its small angle scattering, surfaces beam tunability is important in provision to attract users who are and interfaces and soft X-rays. modelling 'in situ' catalysis currently perhaps not aware of experiments on flowing systems. the possibilities of synchrotron There will be new experimental He discussed plans for the use? opportunities; for example development of 'Research Hotels' combining synchrotron radiation to provide each community of • How should Diamond keep the and lasers and new communities users with space for meetings, user community informed of developing in areas such as laboratories and other specific progress on the project? materials processing, equipment for their speciality. pharmaceuticals and engineering. All groups then met together to Mike Henderson, University of hear Phil Woodruff describe the They are still working on getting Manchester, discussed details of function of the Diamond Scientific funding for the Phase 2 the migration of user Advisory Committee, SAC, which construction; meanwhile the programmes from the SRS to was to meet the next day. Scientific Advisory Committee Diamond just before the Colin Norris then chaired an Open (SAC) will be discussing 8 audience adjourned to the Discussion session with each proposals tomorrow, (20 May Exhibition area for a buffet lunch group reporting back to the 2003) only 4 of which are likely to and Posters. meeting, and in conclusion, he be in the final proposals for Phase After lunch users split into 6 summarised this discussion before 2. The deadline for submission of groups, each with a leader and a the meeting broke up for more proposals for further Beam lines is DLS employee as Secretary to informal chats around the buffet. 1st October 2003. discuss the following questions Kate Crennell until tea at 15.30: Jim Naismith, St Andrews, spoke Further details are available on on opportunities for the Life • Is the current portfolio of the web site, Sciences, highlighting a personal beamlines (Year 1 and Year 2) a http://www.diamond.ac.uk or selection of the main activities in good match with the needs of from Sue Gill, Science Co- the crystallography of protein the community? ordinator, Tel: (01235) 446516 complexes. Some structural work email: [email protected] • If not, what areas should be gives useful information on considered (bearing in mind the medical conditions, for example, proposals for future beamlines to DNA damage signalling is be considers at the Open SAC important in cancer research and meeting on Tuesday 20th May)? signalling will become important in future as more of our obese population develop diabetes. Other topics include studies of large assemblies, drug design, chemistry, circular diochroism and small angle Xray Left to right, Elspeth scattering. Garman, newly elected BCA Council John Evans, DLS, explained how member in discussion with Chick Wilson, Diamond features including BCA President, and brilliance, polarisation and a user Christine Cardin, BCA Secretary.

15 Crystallisation 2003 September 2003

Crystallisation 2003 supercooled liquids. Fundamental Dr. Robert Hill and Dr. Artemis arguments such as the relevance Stambolis (Imperial College) 6-9 July, Sheffield, UK of Turnbull’s equations and presented papers on classical nucleation theory were crystallisation in barium The Seventh International discussed. fluorphlogopite glass-ceramics, Symposium on Crystallisation in and apatite-mullite glass-ceramics Glasses and Liquids was held this In three packed days, papers were respectively. Using magic angle year at the University of Sheffield, presented in sessions ranging from spinning nuclear magnetic UK. Starting in the United States theory and modelling, resonance (MAS-NMR), Dr. Hill in 1960 this is a major conference experimental studies, and metallic observed a large broad peak in 27 with a long tradition. With glasses, to commercial systems and the Al spectrum that he growing interest in glasses and vitreous waste forms. However, by assigned to four-coordinated glass-ceramics science and far the largest contribution came aluminium with no five or six technology, this conference from the bioceramics and glasses coordinated Al seen (in contrast focuses on bridging the gap community. Bioceramics, and to other similar materials). Using 19 between the scientific bioactive materials applications in F MAS-NMR they were able to understanding of nucleation and medicine and dentistry has gained detect any fluorine-containing growth in glasses, and the wide interest over recent years. It precursor crystal phases, and from industrial applications of glass- is a subject relevant to everyone as differential scanning calorimetry ceramics. This truly was an we all benefit from this research (DSC) measurements during international arena, with through our hospitals and dental crystallisation, they detected representatives from Brazil, surgeries. three particles sizes formed from Argentina, Russia, Japan, Saudi volume and surface nucleation. Arabia, USA, and many European Dr. David Wood (Dental Institute, From these studies, they hope to countries. University of Leeds) gave the first develop machinable glass- talk from this field in which he ceramics from novel materials. For me this was an opportunity to discussed the crystallisation of attend my first major international barium fluormica based glass- Jennifer Bibby (University of conference. I presented my paper ceramics following one and two Manchester) presented her paper in the Crystallisation of Metallic stage heat treatments. The on fluorapatite-mullite coatings. Glasses session with a talk entitled purpose of this study was to These bioactive coatings are used “The kinetics of crystallisation in optimise mechanical properties on bone implant materials to and machinability of these micas encourage the fixture of implants Y67Fe33”. In my talk, I explained how by using the Avrami-Johnson- for dental application (crowns, in patients, and thus reduce the Mehl equation, we could bridges etc.). Dr. Wood and post-operative recovery time of successfully model the kinetics of colleagues used kinetic neutron patients. She introduced her phase formation of a novel Y-Fe diffraction, to observe the novel technique of formation of mica phases in real electrophoretic deposition (EPD) phase from amorphous Y67Fe33, studied using real-time neutron time at the Institute Laue of these coatings with sintering diffraction. Langevin, Grenoble, France. He to improve adhesion. It has been explained how by using neutron possible to coat titanium alloys Conference proceeding started diffraction they could penetrate using EPD which is cheap and can with an address from the the bulk of the sample with data coat complex geometries. chairman, Professor Peter James collection times of 2 to 3 minutes. (University of Sheffield), paying This allowed them to observe a From industry, Wolfram Hölland homage to Michael Weinberg clear different in the phases (Ivoclar Vivadent, AG, (deceased 30 December 2002). The present in the two distinct routes Lichtenstein) presented his paper first paper presentation of the (unseen using XRD). For their on glass crystallisation in dental conference (Michael Weinberg study, this could explain the materials. His emphasis was on Memorial session) was a lively talk differences in mechanical surface crystallisation in opal by Professor Edgar Zanotto properties observed in the two leucite glass-ceramics and volume (University São Carlos, Brazil) on final products. crystallisation in apatite glass- homogeneous nucleation in ceramics. He highlighted

16 Crystallography News The Braggs at Leeds

translucency, opalescence, All refereed and accepted papers RSC Chemical Landmark: chemical durability and good will be published in the Society of The Braggs at Leeds mechanical properties as the Glass Technology journals, ‘Physics University, 1912-1914 main issues in choosing and Chemistry of Glasses’ and appropriate restorative ‘Glass Technology’. biomaterials for inlays, veneers, crowns or bridges. By controlled The wide range of techniques surface-volume crystallisation of used in the study of crystallisation composite leucite-apatite glass- of glasses and liquids was very ceramics he has shown, using apparent from the diverse papers high temperature XRD, that two presented at this conference. The different crystal phases can be large number of countries produced in one material represented at this conference enhancing the overall properties provided a diverse yet informal of the dental material. atmosphere in which it was Although the Nobel Prize won by possible to discuss this growing father and son W.H. and W.L. In the last talk of the bioceramics area of research and technology. Bragg in 1915 was in Physics, X- and glasses sessions, Professor Ric ray crystal structure analysis, van Noort (University of Sheffield) I thoroughly enjoyed my three which the Braggs founded, has provided a comprehensive days in Sheffield attending been enormously influential overview of dental glass-ceramic Crystallisation 2003 and I would across a range of sciences from applications including the like to thank the organisers of mineralogy to medicine. During development of biocompatible the conference for inviting me to World War 2, WLB played a dental materials; improved dental present my paper. I would also leading role in setting up the X- adhesives; and maxillofacial like to express my gratitude Ray Analysis Group, a precursor reconstruction. He challenged the towards the Physical of the BCA and, in 1946, he audience to come up with a Crystallography Group of the helped host what was effectively “perfect” material that resolves Institute of Physics and the British the zeroth IUCr Congress, all the issues in bioceramic Crystallographic Association for followed by a symposium at development. providing me with a generous Leeds, which had four separate X- bursary, without which it would ray crystallographic groups. There were many other enjoyable not have been possible for me to presentations from other fields, attend the conference. On 1 July, 2003 (the anniversary such as Professor Lindsay Greer’s of WLB’s death), the Royal Society (University of Cambridge) paper Maisoon Al-Jawad of Chemistry (RSC) marked the on multilayered metallic glasses University of Leeds contribution to chemistry of the grown by sputtering and studied joint research by the Braggs 1912- by speculative XRD. 14 at Leeds by making the site a National Historic Chemical Big names in the glasses industry Landmark. At the ceremony, RSC such as George Beall (Corning), chief executive David Giacherdi Wolfgand Panhorst (Schott Glas), noted that the Braggs’ and Wolfram Hölland (Ivoclar achievement underpinned several Vivadent) provided insight into other RSC landmarks, including the main issues in the those for Dorothy Hodgkin at applications of crystallisation of Oxford and for DNA at Leicester glasses technology both in terms and Kings College London. of products (kitchenware, Conscious of contemporary fears dinnerware, telescope mirrors, about the survival of University dental restoration) and safe Chemistry Departments, the Vice- waste disposal (nuclear and Chancellor, Sir Alan Wilson, municipal wastes). reaffirmed Leeds University’s commitment to research in the

17 Crystallography News September 2003

physical sciences. Memorabilia of the discovery of X-ray was occupied in non- selected from the extensive Bragg diffraction by Friedrich, Knipping crystallographic war-work. archives at the Royal Institution and von Laue in 1912. The father, were brought by Dr Frank James WHB, only took up original After World War 1, WLB to display alongside an original research in Australia at the age succeeded Rutherford at Bragg notebook from the Leeds of 42 but had in Adelaide Manchester to work on inorganic period. There were also messages acquired a wealth of structures, especially silicates from the RSC president, the experimental experience of (shortly before WLB’s death in University Chancellor (an radioactivity and X-rays, research 1971, moon rocks had been shown unrelated Bragg) and the M.P., quickly recognised by an FRS in to possess analogous chains). After Hilary Benn. Derry Jones 1907, and in instrumental a time at UCL, WHB moved in produced for participants a pack expertise (aided by a talented 1923 to the Royal Institution, of short biographies of the instrument maker). Arriving as where his school tackled mainly Braggs and historical summaries Professor in Leeds in 1909, he organic structures. Durward of their achievements, and also was soon involved in controversy pointed out that later in the 20th contacted many of the about the wave/particle nature century Leeds had continued to descendents of WHB and WLB, of X-rays and γ-rays. The son, have scientific-descendence links several of whom have followed WLB, already at 22 a graduate of with the Braggs. Three of WHB’s successful careers in science and both Adelaide and Cambridge, young collaborators at the RI in technology. WLB’s daughter was to begin research at the the 1920s, W.T. Astbury, Kathleen Margaret (Lady Heath) unveiled Cavendish (in poorly equipped Lonsdale (then Yardley) and E.G. the RSC plaque in the presence of laboratories) in another field Cox, later made influential a chemist grandson of WLB, Dr with J.J. Thomson. However, WLB contributions to crystallography at Charles Bragg, appropriately (in was aware of the work of W. Leeds. view of the encouragement both Barlow, whose celebrated “Size WHB and WLB gave to research doesn’t matter” remark related W.T. Astbury began X-ray studies in industry) a Director of R and D. to gloves for demonstrating RH in Textile Physics at Leeds in Also represented were the and LH objects, and W.J. Pope on 1928, investigating wool proteins Pippins – X-ray crystallographers symmetry theory and how and stretching transitions in wool who had been doctoral crystals might be structured fibres and later, in the candidates in Chemistry at Leeds internally (at a time when crystal Department of Biomolecular in the 1950s under the late Sir data involved interfacial angles Structure, obtained, with Bell Gordon Cox, FRS. from optical goniometry). and Beighton, early X-ray Following long-vacation photographs of DNA. Also, from Professor D.W.J. Cruickshank, a discussions between father and the 1970s, the Astbury former Bragg Lecturer, then gave son in Yorkshire, the simplifying Department of Biophysics, as it a fascinating talk on the Braggs’ insight of X-ray reflections from became, was led by Tony North, work on X-rays and crystal crystallographic planes came to who, a generation after Astbury, structure 1912-15 and its WLB (at Cambridge) later in had worked at the RI under W.L continuing impact on chemistry 1912, while WHB soon initiated Bragg’s directorship. Durward over the succeeding 90 years. X-ray spectroscopy. In the felt that it was remarkable that None of the five presentations Christmas vacation and, even WLB, who had determined the that we have heard previously more so, in the summer of 1913, NaCl structure in 1913 was able from DWJC has begun with his father and son worked in 1963 to draw the lysozyme unpacking salt and sugar from “furiously, far into the night” structure (work to which Tony supermarket bags or has with the ionisation spectrometer North contributed) in time for his contained no equations of greater developed by WHB from the 75th birthday. The successive complexity than n λ = 2 d sin θ. ionisation chamber. Many of the careers of each Bragg at the RI Durward first explained how the structures solved (and published (WLB moved there from scientific background of each in the journals) were gathered in Cambridge in 1954) exemplify Bragg prepared him for the the Braggs’ book X-Rays and the interaction between research crucial creative period at Leeds Crystal Structures, published in and teaching of, especially, the immediately after they had heard 1915, by which time each author general public and the young.

18 Crystallography News 50 years of DNA

postage stamp explaining how advances in succinctly credits manipulating single DNA the Braggs with: molecules lead to better “services in the understanding of the mechanisms analysis of crystal of repair of the double helix. The structure by third article discusses how DNA means of X- can be used as a building block in rays”. In the construction of new celebrating the nanomaterials. A free single copy Braggs, the RSC of the March 2003 issue of Landmark ‘Physics World’ can be obtained recognises what from Claire Webber, Product was probably manager magazines, IOP Left to right, Professor Durward Cruikshank, Dr Charles Bragg the most Publishing Ltd, Dirac House, (grandson of WLB), Leeds Deputy Lord Mayor Alison Lowe, significant work Temple Back, Bristol BS1 6BE Dr David Ciachardi (RSC), Lady Heath (daughter of WLB), Professor Derry Jones. – whether in email: [email protected] science, medicine Kathleen Lonsdale (who or the arts – ever done at Leeds The UK Post Office issued a set of graduated at almost as early an University. And WLB remains the 5 commemorative stamps in age as WLB and was later DBE, youngest ever winner of the February, with cartoon depictions FRS) spent a productive time (in Nobel Prize. of 5 important research topics more than one sense) at Leeds, which had been worked on 1927-29, establishing the Derry W. Jones during the last fifty years, as a planarity of the benzene ring in result of the discovery of the the structure of structure. The Post office hexamethylbenzene. designers apparently believe The 50th Anniversary of these show typical scientists at The third of WLB’s young the Discovery of the work. Copies of these stamps were researchers, E.G. Cox (later Sir Structure of DNA displayed on a Poster at the York Gordon, FRS, Secretary of the meeting and members asked to ARC) set up at Leeds in 1945 a In April 1953 the discovery of the decide whether their fellow powerful chemical structure of DNA was announced workers on biological structures crystallography group. Its aims in letters to ‘Nature’. This event resemble these cartoon characters. were to utilise 3-dimensional X- has been commemorated by ray analysis to measure as many institutions world-wide. accurately as feasible the dimensions of small molecules The Institute of Physics published and to establish the a special section ‘Physics and DNA’ stereochemistry of inorganic in ‘Physics World’ March 2003. compounds, especially those of The first one is a brief history of transition metals. crystallography from the research of the Braggs to that of Finally, Durward referred to the J.D.Bernal and Max Perutz in wide ramifications in science of Cambridge culminating in the crystal chemical structures, to discovery of the structure of DNA. which the Braggs laid the This makes an excellent Issued for postage to Europe. Do you foundations in Leeds, 1912-14, to introduction to the subject for know any structural Biologists who look the magnitude of today’s students of biological like this? macromolecular structures that structure who may not be aware can now be solved, and to the of the part played by physicists in Channel 4 has broadcast a series immense contemporary early research. The second article of documentary programs on TV productivity of structures. These is concerned with the ‘DNA: The Story of Life’ the first all illustrate what a Swedish micromechanics of DNA one concerned with the discovery

19 York 2003 Synchrotron Radiation

of the structure of DNA itself had BCA Spring Meeting: (energy dispersive X-ray interviews of the most of the Synchrotron Radiation diffraction) studies on a sample original research workers who are of synthetic HgS, where cubic still living 50 years later. The Synchrotron Radiation session metacinnabar was present at all was chaired by Harry Powell with temperatures, although it was The one who tragically died speakers Simon Teat from CLRC pseudocubic at temperatures young in 1958 was Rosalind Daresbury Laboratory, Tony Bell below 583 K, with a phase Franklin. She is represented in a from the University of transition at 748 K to new biography by Brenda Manchester and Paul Raithby hypercinnabar. The high Maddox, ‘Rosalind Franklin. The from the . temperature phase was retained Dark Lady of DNA’, published in on cooling. A mineral sample of 2002. It had good reviews and Simon Teat spoke on “A Bright metacinnabar also showed partial was serialised on BBC radio 4, but Way of Handling Difficult Data”. transformation to hypercinnabar at time when few working He noted that the scattering at high temperatures, while scientists would have opportunity efficiency of a crystal depends on mineral cinnabar did not undergo to hear it, 9.45am. On page 61 of both the square of the number of a phase transition. Combined the February 2003 issue of electrons and crystal volume, and EXAFS/XRD measurements were ‘Physics Today’ there is another inversely on the square of the made in situ during synthesis of article on Rosalind Franklin by unit cell volume. The effect of HgS, where amorphous Lynn Elkin which is freely disorder is that scattering power metacinnabar crystallised to the available on their website. quickly tails off, and other factors pseudocubic form before forming include wavelength of radiation, a poorly crystalline cubic phase. Other books include ‘50 years of mosaicity and intensity of the X- DNA’ published in association ray beam. Synchrotron radiation The final speaker for the session with ‘Nature’ in April 2003 ISBN offers an order of magnitude was Paul Raithby who spoke on 1-4039-1480 X and a biography of higher flux than a conventional “The Final Frontier: Time James Watson ‘Watson and DNA: X-ray source and hence is useful Resolved Structural Chemistry”. Making a Scientific Revolution’ for weakly diffracting crystals, Normal crystal structures give a ISBN 0-738-203-416. ‘Scientific disordered crystals and crystals time-averaged ground state American’ April 2003 has a with supercells. Simon described structure. However, advances in feature article ‘A Conversation examples of crystal structure dynamic crystallography may with James D Watson’ which can determinations where use of allow us to have a better be found on their website. synchrotron radiation allowed understanding of light induced supercells to be determined. One processes, and they have the I exhibited a Poster at the BCA example was of a microporous potential to allow us to make Annual Meeting in York 2003 and material where conventional X- molecular movies of molecules am now making a page on the ray data gave a disordered going into excited states, reacting BCA Website where I am template molecule. The supercell and forming products. He collecting news of the events, and solution using synchrotron data described powder XRD studies of setting up links to all the events I gave a solution with a fully photoactivated cycloaddition of know of so far, please look at ordered template molecule, coumarin 3-carboxlic acid. Single http://bca.cryst.bbk.ac.uk/BCA/CN allowing for the study of crystals may be studied by ews/2003/Jun03/DNA50.htm hydrogen bonding interactions. determining a low temperature and tell me of other publications ground state structure, then or events. After being presented with his irradiation with laser light to fun-run T-shirt, Tony Bell spoke excite around 20% of molecules Kate Crennell on “Phase Transition in Mercury to a metastable state, then re- Sulphides”. There are a number determining the structure and of polymorphs of HgS including looking for differences between trigonal cinnabar, cubic the ground and excited state metacinnabar and hexagonal structures. A co-crystal of 2,2’- hypercinnabar. Tony reported dihydrobenzophenone and 4,13- variable temperature EDXRD diaza-18-crown[6] did not show

20 High Throughput York 2003

any significant structural trumps and this was also identification of the three differences between ground and displayed in the commercial strongest lines (mini-Hanawalt excited states. Photo-induced exhibition, for its ability to index) in the powder diffraction linkage isomerism in the complex prevent evaporation of the pattern. Some of the data were trans-[Ru(NH3)4(SO2)Cl]Cl was also sample by using injection with collected on a Debye Scherrer studied. Paul finished by needles, having disposable tips camera and the photos examined describing work in progress on and a user friendly interface for on a light box. The DNA database molecules with short-lived excited operation. was also mentioned as a valuable states that can be studied by source of data in the fight synchronising laser pulses with Horst Puschmann (Durham) - against crime, particularly since the bunch structure of DIMAS: Seamless Crystallography most crimes are committed by synchrotron radiation. from Sample Submission to repeat offenders, as high as 90% Archiving of Results showed us a for rapists. Michaele Hardie way of running a large small molecule lab efficiently by having Richard Storey (Pfizer) - both queue and file location Automation of Solid Form management, for easy tracing of Screening Procedures for the High Throughput, data after collection. It’s based on Pharmaceutical Industry and How an MS Access database which also to Avoid the Bottlenecks Databases and Data acts as a link to regularly used In the development of Mining at York structure solution and refinement pharmaceutical products, Session 1: Biology and Chemistry packages, to guide the user reducing the time a product takes through the process for to get to the market is crucial. A The first step for the submitting a sample to a CIF change in solubility resulting crystallographer is often the hunt ready for deposition. from a polymorphic change is for a decent single crystal, and in disastrous perhaps leading to the loss of patents. The complete the macromolecular field, even Session 2: Chemistry and Industry this is being automated. Julie understanding of the solid form and how to control the form Wilson (York) on the Automatic David Rendle (The Forensic made is a cornerstone of Evaluation of High-Throughput Science Service, London) - pharmaceutical development and Crystallisation Trials gave a Database Use in Forensic Analysis manufacture. Powder diffraction mathematical approach to gave a fascinating talk on how and Raman spectroscopy are finding crystals. The wells of powder diffraction applied to major tools used for crystallisation plates were paint and drugs can tell us why characterisation along with DSC scanned for “interesting objects” scaffolding has paint on it and and HPLC. In the initial stages of which were evaluated according also chart trends in drug abuse. screening, very small quantities to the shape of the object’s We learned that when dealers are used and inspection is done boundary. The parameters were stole their raw materials for manually with a hot stage chosen such that single well- amphetamine manufacture from microscope so not everything is formed crystals gave the best pharmacies who had optically automated. On a larger scale (1g) score, and with each well active forms, the chirality was a polymorph screening robot is indexed, the best samples could apparent in the resultant drugs. used. Each sample is assigned a be traced more quickly and save Glucose monohydrate is used to reference code and this follows the crystallographer’s time, cut cocaine because its particle the sample, scanned by a robot, eyesight and sanity. size and free-flowing properties throughout the screening process are best at mimicking cocaine. so its history can be traced. High Marek Brzozowski (York) - Low- Scaffolding paint contains specific throughput powder XRD was Cost Alternatives for Nano- markers so if a builders’ carried out using the Bruker Crystallisations, told us about scaffolding gets stolen and is GADDS system which uses an area finding a good robot for subsequently found, the original detector, thereby reducing the handling tiny amounts of sample owner can be traced. Materials effects of preferred orientation. in a reproducible way. It was the were identified using pattern Other measurements included Mosquito robot that came up recognition particularly the

21 York 2003 High Throughput

birefringence employing a predicted growth pattern of the database to ease and speed up polarised stage requiring the well CSD was made before the arrival the transfer of crystal data, with plates to be made of stainless of CCD’s. We all know that the data validation done at source. In steel and glass for viewing throughput of structures of this area enCIFer, has been made samples. Melting points were also crystallography labs has soared so freely available for the measured and graticules were why are the predictions on manipulation and validation of CIF employed in the microscope structures in the CSD made in the files. Some journals don’t employ lenses for location of crystals 70’s correct? It should be an crystallographic referees and using image analysis. To make use underestimate. Although nearly structures with serious mistakes of all this multi-dimensional 500,000 structures sounds a lot, have been published in prestigious information, pattern recognition when you come to search for journals. Sometimes the CSD has was done in collaboration with specific fragments for been the first referees of Chris Gilmore’s group in Glasgow conformational analysis, there published crystallographic data. using the polySNAP program really aren’t that many. We need The issues of collaboration with bringing together the sample more datasets. Each and every chemists, journals and publication, information and powder pattern. valid crystal structure contributes and academic recognition will To illustrate the effectiveness of to knowledge and development continue to be hot topics. their set up, in one run, all four of areas such as polymorphism predicted polymorphs of a and crystal engineering studies. Steph Harris (Bristol) - Structural compound were detected. Frank also made the point about Knowledge Base Development for accountability to the tax payer Metal Complexes gave us an Mariette Hellenbrandt (FIZ and funding agency as to what account of building a molecular Karlsruhe) - The Inorganic Crystal they get for their money. geometry library known as Structure Database (ICSD) - Perhaps the proviso “all data MOGUL, an electronic version of Present and Future gave us some should be published” should be Guy Orpen’s database background on the ICSD, the included. We all realise that the comprehensive survey of metal database which contains sheer pressure of time and the ligand distances published in structures with at least one non- labour-intensive nature of Dalton since 1989. Access to mean metallic element which now has getting structures published is a molecular dimensions to hand is web interfaces for more user key reason for this bottleneck essential for accurate refinement restraints, molecular modelling friendly searching. Constructing between structures on and for structural validation and queries such as the elements of a crystallography lab computers comparison. The distribution of compound and the mineral form, and the publicly searchable distances for these fragments the powder pattern can be databases. There’s also the issue needs to be unimodal and sharp, displayed and often the structure of who “owns” the structure - is and to do this subdivision of the too. It is an Oracle database with it the chemist and/or the datasets is necessary according to funding mainly from Germany crystallographer? Particularly metal oxidation state, co- but also the US and France. CIF when a valid but not very ordination number and sometimes deposition is possible but they are exciting chemistry paper gets currently working at speeding up spin state. This requires more rejected or the structure structures in the database to make the process of getting CIF determination is of a compound information into the Oracle effective subdivision possible. For that the chemist has no interest ligands, a template library is being database. in. How do the journals view constructed with ligands grouped databases when structures are together according to topology, Session 3: Chemistry deposited as private connectivity, stereochemistry and communications? As primary or coordination mode. These groups Frank Allen (CCDC) - High- secondary source of are also part of a hierarchy throughput Crystallography: The information? – does it ordered according to how Challenge of Publishing, Storing constitute publication in their specifically the ligand is defined. and Using the Results gave us eyes? And what constitutes Bond types are also being much food for thought. Currently publication? Could there be a classified using the bond valency the CSD has 452, 445 entries, and direct link between lab state method. yearly 33,000 are added. The management systems and the

22 High Throughput York 2003

Iain Oswald (Edinburgh) - follow that the most dense with crystallographic information Rationalising Co-crystal Formation the lowest packing energy will be relegated to the supporting through Data Mining. The drive the preferred form. Molecular information. Checkcif would have for making non-covalent shape is also a factor. In fact Van found this error. The level of derivatives i.e. making co-crystals der Waals forces can be stronger crystallographic refereeing is an of pharmaceuticals is to be able to in energy terms than hydrogen ongoing issue. Ton introduced us alter physical properties without bonds yet in packing motifs it is to NEWSYM which determines changing the chemical the hydrogen bonds that are the space group from systematic constituents which could often focussed on. Where absences in Fcalc, as extinctions in introduce unwanted side effects. compounds exist in polymorphs Fobs may differ from those in Iain used the example of where Z’ = 1 and another where Fcalc with poor data. Poor data paracetamol, which has Z’ = 2, there are very small energy and disorder hamper detailed orthorhombic and monoclinic differences. It appears that when analysis of near symmetry as crystalline forms. The physical Z’=2 the structure is trying to be much of the crucial information is properties of the orthorhombic in another space group with local in the weak reflections. form are more attractive to the pseudosymmetry between the pharmaceutical industry but the two crystallographically Richard Cooper (Oxford) - Z' > 1: monoclinic form is most prevalent. independent molecules. Certainly just a nuisance, or something Yet both forms have very similar it appears to be more common in more interesting? had also - hydrogen bonding patterns. some space groups such as P1 and looked at the prevalence of Z’>1 Perhaps different adducts can P21. Sam showed us a survey of with respect to functional groups change the hydrogen bonding functional groups with respect to and temperature of data pattern and give a material with the occurrence of Z’>1. Primary collection. As yet the low/room industry-friendly physical alcohols are known to have temperature dataset is too small properties. The packing patterns higher incidences of Z’>1 than to see a definite trend, with the of adducts such as dioxane and N- average , yet bipyridine species added complication that a form methyl morpholine were shown also scored highly. At the other stable at a higher temperature and for the weaker hydrogen extreme, sugars with many may be frozen in at low bonds the word was “you are the hydroxy groups are less likely to temperature, as habitually crystals weakest link – goodbye” when have Z’=2. are flash frozen. When we have the incoming adduct could make a two independent molecules we stronger hydrogen bonding link. Ton Spek (Utrecht) - Z' Structures want to see if there is anything Iain also illustrated use of the CSD from a Symmetry and Molecular significantly different between relational database CSDsymmetry Geometry Viewpoint, again using them and now there is a facility which can look for molecular the CSD, Ton extracted about (MATCH) in the CRYSTALS positions in relation to symmetry 7000 organometallic and 9000 package that enables this and operators in a space group - such organic crystal structures where even helps with numbering the as whether a solvent molecule is z’=2. In some cases the two structure. As to how close the fit situated on an inversion centre or independent molecules possessed is between the two independent a two fold axis or general space. different conformations, in others molecules, and how this is related For dioxanes, he found that 59% they had the same conformation to space groups, the root mean of those extracted from the data but were related by symmetry square values were lowest in P21/c base sat on a special position and incompatible with the lattice and worst in P1. of those over 80% were inversion symmetry. There are also Pseudo-symmetric relationships centres. structures where symmetry has were found between been missed, with his ADDSYM independent molecules and Z’> 1 Session (modified MISSYM) Ton found whilst pseudo-inversion and two Sam Motherwell (CCDC) - Packing 466 missed or pseudosymmetric fold axes were found, mirrors Energy Patterns in CSD for Z' = 2 structures out of the 9000 organic were notable by their absence. asked can we predict when Z’>1? structures. An example of missed More investigations on the Can packing energy tell us what symmetry was published in JACS differences between the two polymorphic form we will get? last year, with just the picture of molecules involved separating the Not necessarily , it doesn’t always the structure and the odd and even data on a

23 York 2003 PANalytical Prize Lecture

compound that undergoes a small and so the rocky and icy The ~5% of methane currently second order phase transition so components remained mixed. observed in Titan’s atmosphere that at 150K there are weak spots was then thought to be the relating to a pseudo translation As Titan became larger, remnant of this pulse of methane yet at 250K these spots disappear. gravitational heating became which reached the surface early Wilson plots of the odd and even more significant and the surface in Titan’s history. But this model data have different slopes. The temperature increased until the has problems. The pulse of even data relate to the melting temperature of ammonia methane cannot have been similarities between the monohydrate (~170 K) was injected directly into the structures and the odd data tell reached and the surface melted. atmosphere because the rate of us about the differences. Material accreting after this removal by photo-dissociation is surface temperature had been such that all methane would be Georgina Rosair reached became differentiated on lost in a timescale much shorter impact with the ammonia than the life of the Solar System. hydrates melting, the rocky It has instead been suggested component falling through the that the atmosphere is being High-pressure neutron molten layer to form a carapace, supplied from a methane diffraction and models and the methane hydrate reservoir either at or near the of Titan thermally decomposing and surface and ideas like a methane- losing methane to space. ocean or methane in surface An account of the PANalytical cracks or pores have been prize lecture, given by John At the end of accretion, Titan was postulated. However, these Loveday at the York BCA in April. then composed of an models are complex and difficult undifferentiated rock-ice core to reconcile with the observed Saturn’s largest moon, Titan, is an whose pressure ranged from 2-6 rotational dynamics of Titan. extremely important body. It is GPa and which contained all of Furthermore, the idea of an early the only moon in the solar system Titan’s methane. Overlying this methane pulse is based on the to have a significant atmosphere, was a rocky carapace, which was calculated or assumed high- and this atmosphere is of in turn overlaid by an ammonia pressure behaviour for the icy considerable interest. It is water ocean and a crust of ice. components since there was until composed largely of nitrogen After accretion, the core would recently no experimental with some methane and traces of have been warmed by radioactive information on the behaviour of other organic molecules, and may decay until thermal expansion methane hydrate or ammonia mimic that of the early Earth and ruptured the carapace and monohydrate along the relevant provide insight into the origins of initiated core overturn. P-T path. life. A much more comprehensive Calculations suggest methane understanding of Titan’s clathrate hydrate becomes The Paris-Edinburgh cell is ideally atmosphere and surface are the unstable with respect to ice and suited to studies under the aims of the Huygens lander on methane at 1.2 GPa and so just conditions found in Titan. It can the Cassini mission due to arrive prior to overturn, all of the easily cover the entire P-T range at Saturn in November 2004. methane in the rock-ice core is needed (0-6 GPa, 100-300 K) and assumed to have been in the its open opposed-anvil geometry Titan is believed to have form of free methane. During makes it possible to load mixtures condensed from a nebula core overturn, the icy that are unstable under ambient composed of ammonia components of the core would conditions. Furthermore, neutron monohydrate, methane clathrate rise, and the low density of diffraction is the technique of hydrate and rock (silicates and methane implies that it would choice for structural studies of H- iron) at a temperature of ~120K. rise more rapidly than water and bonded ices. The standard model of accretion ammonia. This rapid rise would assumes that during the early permit methane to reach the Five new phases have been stages, since Titan was small, surface of Titan without being re- identified in the phase diagram gravitational heating of material enclatharated in the ammonia- of ammonia monohydrate as falling into Titan will have been water ocean. determined in our neutron

24 PANalytical Prize Lecture York 2003

diffraction studies. As expected, fully reversible and X-ray studies The presence of this layer may also pressure increases the co- of hydrogenous methane hydrate have important consequences for ordination so that in ambient reveal essentially the same the thermal history of Titan. pressure phase I, the molecules are behaviour. Structure solution Methane clathrate-hydrate has essentially four-fold co-ordinated reveals that MH-II appears to substantially lower conductivity whereas in phase VI the molecules adopt the known hexagonal than ice or ammonia hydrates and are eight-fold co-ordinated. clathrate structure and has a 3.5:1 has a higher shear strength. Hence Fourier transforms of diffraction water methane ratio. MH-III is a the presence of a layer of methane patterns, which reveal pair- dihydrate with a new H-bonded clathrate hydrate could strongly correlation functions, suggest that network, which is related to that alter conductive and convective the intermediate phases IV and V ice Ih. heat flow within the ice mantle of (whose structures still remain Titan. This could have a strong unknown) have intermediate co- Before these (room temperature) effect on the temperature of the ordinations that are more similar conclusions can be applied to rocky core — for example, it may to phase VI than phase I. Plausible Titan, it needs to be established be that the iron in the core is or densities can only be obtained for that the same non-dissociating has been molten, giving Titan a phase IV with 8 or 9 formula units behaviour is obtained along the P- magnetic field. in the unit cell, and 8 formula T path followed by Titan’s core. units per cell gives a density that is On compression at ~120 K the These results move modelling of almost continuous with that of sample amorphises and this Titan onto new ground. Our phase I, which is inconsistent with amorphous form does indeed results provide the first complete evidence from the phase diagram. crystallise when warmed to form information on the density of the Accordingly, the volumes shown MH-III and ice VII. This implies that icy components of the core prior for phase IV are for 9 formula the primordial rock ice core at the to overturn and need to be units per cell, and indicate that end of accretion contained no free incorporated into modelling. most of the ~10% increase of methane but instead was Similarly the existence of the density certainly shown by phase composed of MH-III, ice and clathrate layer within the ice VI happens as a step change from ammonia monohydrate. mantle needs to be included in pseudo-four-fold to pseudo-eight- This conclusion has important models of Titan’s thermal history fold on going from phases I to IV consequences for models of Titan. after overturn. And new at around 3 GPa. This is the first MH-III and ammonia hydrates have modelling is needed to explore information on the density of similar densities and would have how this layer may act as a ammonia monohydrate at high ascended together after core- reservoir to supply the pressure and constrains the overturn. As the ices ascended and atmosphere with methane. density of the ice component of decompressed MH-III would have We acknowledge help from the core prior to overturn. transformed back to MH-II and D.D.Klug in preparing the then to the low-pressure clathrate- samples of methane hydrate, and From neutron diffraction patterns I structure, taking water from the assistance from M.Guthrie and of methane hydrate collected on ammonia-water component. We S.A.Belmonte with the increasing pressure at room thus estimate that after core experiments. This work is temperature, it is found that at overturn and full differentiation supported by funding from the ~0.9 GPa, methane clathrate the ice mantle of Titan would EPSRC and the British Council and hydrate transforms to a new form, contain a layer of methane through access to beamtime and methane hydrate II (MH-II) and ice clathrate-hydrate ~100 kilometers other resources from CLRC. VI appears — indicating that MH-II thick either just below or just is richer in methane than its above the ammonia-water ocean Much of this report was abridged parent phase. At ~1.9 GPa, MH-II — the ocean's density is not well from a paper by John Loveday undergoes a further enough known to determine and Richard Nelmes, from whom transformation to form methane which. Such a layer is a much a copy may be obtained. hydrate III (MH-III) and more free more plausible methane reservoir ice appears. MH-III then remains than an ocean or near surface Pam Thomas stable up to at least 10 GPa. On storage in cracks and pores. decompression these changes are

25 York 2003 Education SIG

Education SIG at the essential to maintain their The theory course is Spring Meeting – interest and allow tutors to complemented by an ISIS Reports on Available discover the weaknesses in the Practical Neutron Training students’ formal training. The Course, organised by Steve Courses next course will probably be held Bennington, which lasts 10 days 1. Techniques Courses Held At in 2004, details will be available and is given approximately Accelerators In The UK on the Daresbury Web Site. annually for about 40 students in response to User demand. The last course was held in January These courses cover the Training for neutron scattering; 2003. The course offers ‘hands on’ production and uses of other ISIS courses, and the Oxford experience using beam time at types of radiation used to neutron theory school determine structure, synchrotron the ISIS neutron source; it begins with a short review of the basics radiation (SR) and neutrons, and Chick Wilson then talked about and then splits into 3 groups for may include some experiments at Courses in the techniques of more detailed study. There is a the accelerator. using neutrons in crystallography. diffraction option; students get a The Oxford School of neutron thorough grounding in single Summer Schools in Synchrotron scattering was established in 1989 crystal and powder diffraction Radiation Science by Terry Willis who had worked methods, or can choose to study at Harwell for many years; he still liquids or amorphous diffraction. Bill Clegg described the course directs it with help from staff at Details can be found on the ISIS given in August 2002 on page 18 ISIS and other European Centres. web site, look under the heading of the March 2003 issue of The school is residential, held in ‘Training Courses’. ‘Crystallography News’. He Mansfield College of the organised it with Bob Cernik with University of Oxford; this year it is invaluable assistance with the from 8th to 18th September. A third ‘course’ is the ‘New administration from Alison Mutch There were a few places left in Perspectives in Neutron and of the Daresbury Laboratory; such March so if you want to attend Muon Science Meeting’ which help is essential for a smooth this year, it may be worth looking was inaugurated in 2000 as a running course. They obtained at the details on the website satellite to the annual UK sponsorship from CCLRC, EPSRC, http://www.isis.rl.ac.uk/ Neutron and Muon Users BBSRC and the EU to allow the Conferences/osns2003/ meeting. This is organised by students to attend at reduced young research workers from ISIS, cost; the ‘students’ ranged from The course is intended for who get experience of running new postgraduates to academic scientists new to the field of meetings, for Young Researchers and central facilities staff who neutron scattering, it covers the (defined as less than about 35 ) had little previous experience of fundamentals of neutron who present their own research SR. About 30 students came from scattering including the concepts work in a relaxed and friendly different countries, mainly in of scattering lengths, techniques environment, to give them Europe with some from Canada. and applications at both steady experience of making They had a week of lectures and state and pulsed neutron sources. presentations and help them gain seminars at Chester College, then Some more recent applications to confidence before presenting a ‘social outing’, some safety magnetism are included and their work to larger meetings. The training and then 3 days of students encouraged to give an most recent meeting was held in practical sessions at Daresbury overview of their own research as April 2003. Details of all these Laboratory where station part of the tutorial sessions. A training events can be found scientists supervised the students tour of ISIS, the pulsed neutron starting from the ISIS web site at: doing half-day experiments. The source at the Rutherford http://www.isis.rl.ac.uk then look school covered basic Appleton Laboratory, is part of under the headings ‘Conferences’ fundamentals of SR (theory and the course, but otherwise this or ‘Training Courses’. operation), scientific techniques course is theoretical, consisting of which use it and a range of lectures, seminars and social applications. Informal social events to relieve the stress of such activities with the students are an intensive course.

26 Education SIG York 2003

2. European Short Courses lectures, 40hours of practicals and Oxford University Press. Details 18hours of tutorials. can be found on the BCA webpages for courses. John Helliwell gave us a British Session A : Physics and Chemistry perspective on the H E R C U L E S of Condensed Matter covered Information about future training courses. The most synchrotron radiation, beam HERCULES courses can be difficult thing about the courses parameters and insertion devices, obtained from: is probably remembering what the Interaction of radiation with Marie-Claude Moissenet, the acronym means, Higher matter in both the elastic and Secretariat Hercules, CNRS-Maison European Research Course for inelastic case. Examples covered des Magistères, BP 166, 38042 Users of Large Experimental included Surfaces, Magnetic Grenoble cedex 9, France Systems. These courses are based layers and multilayers, Vibrational Tel: +33 (0)4 76.88.79.86 in Grenoble but include a 1 week spectroscopy of interfaces, Solid email: marie- stay in Paris to visit the LURE SR state and coordination chemistry, [email protected] Xray Facility and the LLB neutron Catalysis, Earth science and Facility. They are rather longer Industrial applications http://www.polycnrs- than the British ones, lasting gre.fr/hercules.html between 6 and 8 weeks. The most Session B : Biomolecular Structure recent was held from March 2 to and Dynamics There was little time for April 11, 2003 but usually they Challenges in structural molecular discussion of these courses at the are held in February and March biology, proteins structure, end of the Education SIG, but when good skiing is possible. The dynamics of proteins, studies in discussion continued over the objectives are to provide solutions and partially ordered education posters in the ‘Poster multidisciplinary training in systems. Specials topics included Session’ held later that evening, Biology, Chemistry, Physics and crystallography of viruses and very Suggestions for future the Geosciences, optimize the use large macromolecules, time educational topics are welcome of large installations and develop resolved fluorescence studies, the at any time. Meanwhile please a community of young European quest for a high resolution in send me news of further short scientists around those ribosome structure, X-ray courses to add to the BCA web installations. There are ~100 microscopy, nuclear spin contrast site at http://bca.cryst.bbk.ac.uk/ participants and about 70 variation studies on BCA/ed/courses.htm lecturers drawn from across macromolecular complexes, Europe. Funding is available from medical imaging with synchrotron Kate Crennell the EU for EU applicants.In radiation, industrial applications addition to lectures the course and structural genomics. includes practicals on all instrument types backed up by The teaching staff and students tutorials. come from mostly EU countries, but there is a mis-match between The course content is training in the large number of UK teaching the use of neutrons and staff and the very small number synchrotron radiation. There are of UK students. One possible two parts: Part I, common to all, reason for this is that this course is basic methods and instruments is very much longer; post (35hours). There are lectures on graduates just starting their Ph.Ds basic notions on diffraction, small find it difficult to get away for angle and diffuse scattering, X- that length of time. With a trend Ray absorption spectroscopy, towards a 4 year Ph.D there may inelastic neutron scattering and be time in future. X-Ray imaging techniques. Part II is centred around applications The content of some of the (45hours), this year there were courses have been published - two parallel sessions each lasting some as Copublication Éditions de four weeks with 80hours of Physique - Springer, others by the

27 ACA 2003 Crystallographic Computing

ACA, Cincinnati, July on small molecule developments SP.02.03 Hacker Vulnerability: A 2003 - Micro symposium being made to the open-sourced Major New Complication in on Future Strategies for structured programming now Crystallographic Computing. emerging from the Carroll Johnson. Successful macromolecular sector. Carroll Johnson briefly explained Crystallographic the methods used by hackers to gain access to private and Computing. SP.02.02 Government Funded institutional computers, and Central Initiatives for what can be done to minimise Encouraging Diversity of Freely the risks of intrusion. He Available Crystallographic explained that the main risk was Software; and the threat of to machines left running on local Crystallographic Software area networks, especially home- Patents. Lachlan Cranswick. grown networks. The principal Lachlan Cranswick explained the safe guards are to use firewalls, role and functioning of the and to run intrusion detection EPSRC funded CCP14 project for and logging software. He Single Crystal and Powder pointed out the need to verify Diffraction. Before Lachlan’s that backup systems really would time, this project had sought to enable one to recover work after maintain established software on This symposium, organised by a serious hack or system crash. multiple platforms. Ross Angel & David Watkin will Developments in the World Wide have a wide interest. David SP.02.04 Crystallographic Watkin has supplied this Web and the reduced choice of summary. hardware platforms meant that Software from the NIST Centre this was no longer necessary, and for Neutron Research. Brian Toby. under Lachlan’s stewardship Brian Toby looked back over 20 SP.02.01 Crystallographic CCP14 had taken on a role aimed years of programming, and Software – a Bleak Future? David at raising people’s awareness of lamented the fact that with each Watkin & Richard Cooper the available software and generation, fewer and fewer David Watkin, restricting his exposing the strong points of people are able to write even the comments to the small molecule different programs. His mission simplest programs. He observed situation, tried to foresee had been to encourage people to ‘One thing has not changed: developments in this field. He seek out the best tool for each support for programming efforts noted that most widely used problem, rather than just make remains lacklustre’. Brian tried to programs come from authors in do with the software they were provide answers to three the last half of their expected familiar with. His close questions: What are the software careers, that past experience had interaction with users at the needs within the community? shown software to fade away many workshops he has run has How should programming efforts rapidly after their authors’ enabled him to provide valuable be organised? and What are the retirement, and that there feedback to people still incentives to make these goals appeared to be no new young developing programs. happen? authors in posts that would enable them to continue to The second half of Lachlan’s talk SP.02.05 There is No Such Thing maintain programs. Although was distinctly worrying. He as Free Software. Jim Pflurath, George Sheldrick was more presented a whole catalogue of Rigaku/MSC Inc. optimistic about the emergence cases where ideas that were in Jim Pflugrath painted an of new programmers, Watkin common circulation had been excellent summary of the history was worried that much of the successfully patented, mainly in of software development, the wealth of experience encoded in the USA. The situation looks as if similarities and differences current programs would be lost it will deteriorate further should between writing code in to future programmers because Europe also introduce Software laboratories and in a company, little of it was documented. He Patents. and the mechanisms by which pinned his hope for the future software can be funded. At the

28 Crystallographic Computing ACA 2003

end of the day, he pointed out, the university community was SP.02.08 Developing Modern crystallographic software is vital. She took the opportunity to Crystallographic Libraries and generally paid for by the taxpayer, explain that while Bruker-Nonius Applications: PHENIX and the either through the salaries of did protect their investment in Computational Crystallographic university staff, through grants for instrument design with patents, to Toolbox. Ralf Grosse-Kunstleve, individual projects or as part of date they had not patented Nigel Moriarty, Nicholas Sauter & the purchase of an instrument. software or algorithms. Bruker- Paul Adams. The so-called free software is Nonius are keenly aware that Paul Adams explained how the generally paid for by someone’s users or their funding agencies need for rapid innovation in employer (even if they don’t will not accept the real cost of macromolecular software to meet realise it). In later discussion it software development. ‘Frequent the demands of the structural emerged that software written at comments are heard that no genomics efforts required a totally home in the evenings but related funding is available to purchase new approach to system to what is done at work, also software for more than a few development. The PHENIX project generally belongs to the hundred dollars, or to support hopes to achieve this through a employer! software upgrades’. Her response two-layered approach. High level to the observation that less and applications are written in Like Brian Toby, Jim also noted less software is being developed PYTHON to facilitate rapid and that programming skills are in the public sector was to suggest accurate code development, while disappearing amongst scientists, that grant applications should the underlying core algorithms to the point where many will not contain an amount to cover the are written in C++, the even be able to read code with real cost of writing innovative computational crystallographic any understanding. He drew software by commercial or toolbox (cctbx). This toolbox is parallels between writing independent developers. freely available under an Open software in a company and in a Source license with the aim of university. In particular, he noted fostering widespread that in both environments the SP.02.07. The CrysAlis Software collaborations. programmers are also usually Suite for Area and Point Detector scientists, working in Measurements: Open Source David Watkin collaboration with other scientists. Option and User Modifications. One common difference was the Mathias Meyer, Oxford measures taken by companies to Diffraction, Poland Sp. ensure some level of quality Oxford Diffraction is a relatively control and security. new player in the field, and so Mathias Meyer took the Looking to the future, he opportunity to provide an explained that Rigaku/MSC make overview of their software a point of employing scientists products, and explain how they who can both write code, and hope to encourage active teach other programmers the interaction with the user science of crystallography. ‘After community. The CrysAlis software all’, he said, ‘there is more to is open source, so that users can software than ‘push a button’’ examine it and make modifications. The modified code SP.02.06 Crystallographic remains local to the user, but is Computing at Bruker Nonius. dynamically linked to the rest of Susan Byram, Bruker Advanced X- the system as a so-called plug-in. ray Solutions. This mechanism enables Susan Byram showed examples of enthusiastic users to try out and recent software products that develop new ideas without were the result of collaborations undermining the security of the outside of the company, and rest of the code. explained that interaction with

29 Meetings of Interest September 2003

Further information may be 8-11 September 2003 15-19 September 2003 obtained from the website given. Biocrystallography course: From XV International Conference on If you have news of any meetings gene to drug, Centre of X-ray Diffraction and Crystal to add to list please send them to Excellence in Biocrystallography Chemistry of Minerals, St the BCA Web Master of the University of Trieste, Italy. Petersburg State University, [email protected] or [http://www.univ.trieste.it/~ceb/ Russia to the Editor, [email protected]. The course.html] [http://www.lcm3b.u-nancy. help of Dr Simon Parsons and the fr/cims/forthcoming. IUCr listing is gratefully htm#STPeterburg] acknowledged. 8-13 September 2003 Aperiodic-2003, Belo Horizonte, Brazil, 18-23 September 2003 1 - 4 September 2003 [http://www.fisica.ufmg.br/ SHELX Workshop, University The XIX Conference on Applied ~ap2003/] of Goettingen, Germany Crystallography, Krakow, Poland [http://shelx.uni-ac.gwdg.de/ [http://crystallography.us.edu.pl/] SHELX/workshop.htm] 8-18 September 2003 8th Oxford School on Neutron 2-6 September 2003 Scattering, University of Oxford, 22-25 September 2003 ECNS 2003 European Conference Mansfield College DyProSo XXIX conference / on Neutron Scattering, [http://www.isis.rl.ac.uk/ Elettra (Dynamical Properties of Montpellier, France, conferences/osns2003/] Solids),Trieste, Italy. [http://www.sfn.asso.fr/] [http://www.elettra.trieste.it/ dyproso] 10-11 September 2003 3-6 September 2003 Annual UK Synchrotron 9th European Conference on Radiation Users Meeting, 22-26 September 2003 Solid State Chemistry, Stuttgart, Daresbury Laboratory XVII International Congress on X- Germany [http://www.srs.ac.uk/srum/ ray Optics and Microanalysis", [http://www.mpi- index.html] Chamonix Mont Blanc, France. stuttgart.mpg.de/conf/ecssc9/] [http://www.esrf.fr/Conferences/ ICXOM] 12-14 September 2003 3-7 September 2003 Materials Discussion 6: Controlled Fifth International Conference Polymer Architectures - from 23-26 September 2003 On Molecular Structural Biology, Micro to Meso Scale, Durham, UK The Joint Institute for Neutron Vienna, Austria. [http://www.rsc.org/lap/confs/ Sciences NSFCHEMBIO Workshop [http://pharmchem.kfunigraz.ac. md6.htm] and SENSE Workshop, at/icmsb2003/] Tallahassee, Florida [http://www.sns.gov/jins/tallahass 14-19 September 2003 ee_workshops_2003/workshops.h 4-7 September 2003 Structure Solution from Powder tm#synopsis] Summer School on Polycrystalline Diffraction Data, Stara Lesna, Structure Determination by Slovak Republic. Direct Methods, Krakow, Poland [http://www.sspd-03.sav.sk] 2-3 October 2003 [http://crystallography.us.edu.pl/] Neutron Macromolecular Crystallography at the Spallation Neutron Source - a Workshop, 7-12 September 2003 Argonne National Laboratory, 13th V.M. Goldschmidt IL, USA Conference, Kurashiki, Japan [http://www.pns.anl.gov/] [http://www.ics- inc.co.jp/gold2003]

30 Meetings of Interest September 2003

6-10 October 2003 27-30 October 2003 4-7 December 2003 Introduction & Advanced X-Ray International Symposium on High Pressure Structure and Diffraction For Pharmaceutical Pulsed Neutron Science and Reactivity: The Science of Applications, Danbury, CT, USA Instruments (IPN2003), Tsukuba, Change. Lawrence Berkeley [http://www.assainternational. Japan National Laboratory, Berkeley, com] [http://www.neutron.anl.gov/ California. mailman/listinfo/neutron] [http://www-esg.lbl.gov/esg/ meetings/IUCrCHP0903/index.html] 8-10 October 2003 IBC‚s Protein Interactions, IBC Life 27-31 October 2003 Sciences, San Diego, CA, USA Ninth International Symposium 9-13 December 2003 [http://www.LifeSciencesInfo.com/ on Radiation Physics. Cape Town, International School on Crystal protein/?source=3003-2] South Africa. Growth and Characterisation ,La [http://www.medrad.tlabs.ac.za/ Pedrera, Rocha, URUGUAY isrp9.htm/] [http://www.iscgcha2003.fq. 9-11 October 2003 edu.uy/] The First Fifteen Years of Reverse Monte Carlo Modelling, 31 October- 1 November 2003 Budapest, Hungary. UK-Japan Neutron Science 13-16 January 2004 [mailto: Laszlo Pusztai Workshop (UKJ2003), Izura SPA Joint Meeting on Neutron Optics ] (Pacific seaside), Japan and Detectors, Tokyo, Japan [http://www.neutron.anl.gov/ [http://www.nop2004.jp] mailman/listinfo/neutron] 15-17 October 2003 Polymorph Screening - 14-18 February 2004 Techniques & Applications, 31 October- 1 November 2003 Biophysical Society 48th Annual Stamford, Connecticut, USA Neutron Detector Workshop Meeting, Baltimore, MD, USA [http://www.assainternational.com] (ND2003), Tsukuba, Japan [http://www.biophysics.org] [http://www.neutron.anl.gov/ mailman/listinfo/neutron] 19-21 October 2003 15 March 2004 Sixth LANSCE User Group 2nd Annual Biomaterials Meeting, Los Alamos, NM USA, 12-20 November 2003 Workshop, Cranfield University, [http://lansce.lanl.gov/usermtg6/] A Practical Course in Molecular Shrivenham Microscopy, Center for [http://www.cranfield- Integrative Molecular Biosciences biomaterials.com] 24 October 2003 (CIMBio), 36th SRC Users' Meeting, The Scripps Research Institute Stoughton, WI, USA, (TSRI), La Jolla, California 6-10 June 2004 [http://www.src.wisc.edu/meetings/ [http://nramm.scripps.edu/ American Conference on Neutron SRC_UM2003/default.htm] seminars/2003/cryoem/] Scattering, College Park MD, USA [http://www.ncnr.nist.gov/acns]

24-26 October 2003 3-4 December 2003 Workshop on Radiation-based The Molecular Basis of Life: is Life 9-20 June 2004 Analytical Techniques. Cape Possible without Water?', The Electron Crystallography: Novel Town, South Africa. Royal Society, London Approaches to Structure [http://www.medrad.tlabs.ac.za/ [http://www.royalsoc.ac.uk/events/ Determination of Nanosized isrp9.htm/] discussion_meetings/level_2/ Materials, Erice, Italy. dec_water03.htm] [http://www.crystalerice.org/2004/ ElCryst2004.htm]

31 Meetings of Interest September 2003

9-20 June 2004 17-21 November 2004 Polymorphism : Solvates and SGO International Conference on Phase Relationships. Erice, Italy, Structural Genomics 2004 (ICSG [http://www.geomin.unibo.it/ 2004),Washington Hilton & orgv/erice/bernstei.html] Towers Hotel, Washington, DC, USA [no website yet given] 19-23 July 2004 20th General Conference of the Condensed Matter Division , 19-29 May 2005 European Physical Society, Evolving Methods in Prague, Czech Republic, Macromolecular Crystallography, [http://cmd.karlov.mff.cuni.cz/ Ettore Majorana Centre, Erice, CMD/] Italy [http://www.crystalerice.org/ futuremeet.htm] 20-28 August 2004 32nd International Geological Congress, Florence, Italy 23-31 August 2005 [http://www.32igc.org/] XX Congress of the International Union of Crystallography, Florence, Italy, 22-24 August 2004 [http://www.iucr2005.it] Satellite meeting on "Mathematical and Symmetry Aspects" (ECM-22). Budapest, 28 November-2 December 2005 Hungary, 2005 International Conference on [http://www.lcm3b. Neutron Scattering, Sydney, u-nancy.fr/mathcryst/satellite.htm] Australia [A website will be up and running shortly] 25-30 August 2004 European Crystallographic Meeting: ECM22, Budapest 9-18 June 2006 Hungary The Structure Biology of Large [website not yet known] Molecular Assemblies, Ettore Majorana Centre, Erice, Italy. [http://www.crystalerice.org/ 2-5 September 2004 futuremeet.htm] EPDIC-IX, European Powder Diffraction Conference, Prague, Czech Republic, 7-17 June 2007 [http://www.xray.cz/epdic] Engineering of Crystalline Materials Properties: State-of- the-Art in Modeling, Design, and 7-10 September 2004 Applications, Ettore Majorana X-TOP 2004 - 7th Biennial Centre, Erice, Italy, Conference on High Resolution [http://www.crystalerice.org/ X-Ray Diffraction and Imaging, futuremeet.htm] Pruhonice (near Prague), Czech Republic, [http://www.xray.cz/xtop]

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