ISSN 1467-2790 NEWS British Crystallographic Association

No.80 March 2002

Agendas for BCA Spring Meerting 2002

The Chatt Lecture, 2002

Educational Models and Crystal Growth in Schools

Quarterly CCP4 at York Contents March 2002 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 From the Editor ...... 4 Fax: + 44 1355 249959 e-mail: News from Isis ...... 5 [email protected] Philip Leverhulme Prizes for 2002 ...... 5 NEXT ISSUE OF BSG News ...... 6 CRYSTALLOGRAPHY NEWS CCG, IG and PCG News ...... 8 CRYSTALLOGRAPHY NEWS is published quarterly (March, June, Bursary Report 2001 ...... 9 September and December) by the British Crystallographic Association. Text should Agenda and Council Report for BCA AGM ...... 10 preferably be sent as MSword documents (any version - .doc BSG and CCG notices for AGM ...... 11 files) or else as .rtf on a PC disk or electronically. Diagrams and IG and PCG notices for AGM ...... 12 figures are most welcome, but, if possible, please send them separately from text as .jpg, .gif, BSG Winter Meeting: Membrane ...... 12 .tif or .bmp files. Items may include technical articles, news CCG Autumn Meeting: Mesomolecular Crystallography ...... 14 about people (e.g. awards, honours, retirements etc.), reports on past meetings of interest to IG Autumn Meeting ...... 17 crystallographers, notices of future meetings, historical reminiscences, Spring Meeting – Outline Timetable ...... 18 letters to the editor, book, hardware or software reviews. Please ensure that items for PCG Autumn Meeting: High Pressure in Structural Studies . . . .21 inclusion in the June 2002 issue are sent to the Editor to arrive Education News ...... 23 before 19th April 2002. Crystal Growing in Primary Schools ...... 25

BOB GOULD CCP4 Study Weekend: High Throughput Structure Determination . . .26 EDITOR, CRYSTALLOGRAPHY NEWS Chatt Lecture 2002 ...... 30 33 Charterhall Road EDINBURGH EH9 3HS Puzzle Corner ...... 32 Tel: 0131 667 7230 E-mail: [email protected] Meetings of Interest ...... 32

The British Crystallographic Association Corporate Members ...... 33 is a Registered Charity (#284718) Max Perutz, 1914-2002 ...... 34

1 From the President March 2002

President’s Remarks First, a warm welcome to Bob Why all these statistics? Well, the Gould who is our new newsletter BCA is 20 years old this year, and editor. Bob needs no it seems to me that introduction to most of you, and crystallography, and the UK I am sure that he will stamp his community has amply fulfilled crystallographic knowledge and the vision of its founders. I am humour on this publication in a writing this at the ESRF; who very personal way. At the same could have forseen such time I would like to record a developments in radiation great 'thank you' to Jo Jutson, sources; the rise of who has overseen the major macromolecular crystallography; changes in the newsletter that new detectors and the ability to have taken place in the past year. study materials that are less and The new format is now one year less crystalline. And in the next old, and will be reviewed at our 20 years we should have the free next Council meeting. Most electron laser working at hard X- people seem to prefer it. ray wavelengths, and with it Although it is more expensive to diffraction from single particles produce than the old A5 format and even cells. with a lot more colour, it is proving very popular with What better way to celebrate our advertisers. It has always been twenty years than at the profitable (with thanks to Nottingham Spring Meeting? It is Northern Networking for their an exceptional programme - very help with this), but profitability is interdisciplinary with central rising, and we are having to themes running over several increase the number of pages days, and enough to interest devoted to advertisements. I also everyone, and maintain that note with some pleasure that it interest throughout the meeting. sits on reception desks in a lot A lot has been done to make it of places I visit, and looks good. I affordable to students. It is a feel that it is a very positive pleasant campus as well - I look reflection on the BCA and all its forward to seeing you there. work.

Cover pictures left to right: We continue to grow: We now Sir Tom Blundell at the Chatt Lecture have over a thousand personal Snowflake? See Puzzles page! members and ten corporate ones Prizes for Edinburgh Primary School Crystal making us easily the largest Growers Chris Gilmore crystallographic association in February 2002 Ian Langton receives the Industrial Group Award Europe and second only to the Dr Richard Walker, new Technical Director of ACA worldwide. Diamond

2 Council Members 2001 - 2002

BCA Council Members Prof. Paul R. Raithby (2003) Ex-officio Members Department of Chemistry, 2001 - 2002 University of Bath, Editor "Crystallography News" Claverton Down Dr Robert Gould BATH BA2 7AY 33 Charterhall Road tel: (01225) 323183, Edinburgh EH9 3HS President (2003) [email protected] Tel: 0131 667 7230 [email protected] Prof. Chris J.Gilmore GROUP REPRESENTATIVES Department of Chemistry Education Officer University of Glasgow Biological Structures Mrs K.M.Crennell GLASGOW G12 8QQ Dr. A. Hadfield (2002), 'Fortran Friends' tel: 0141 330 3716 Department of , P.O.Box 64 [email protected] University of Bristol Didcot BRISTOL BS8 1TD, Oxon OX11 0TH, Vice President (2004) tel: 0117 928 7436, tel: 01235 834 357 Prof. Paul Fewster [email protected] [email protected] Philips Analytical Research Centre Cross Oak Lane Chemical Crystallography GROUP CHAIRMEN Dr Harry Powell (2002) Redhill RH1 5HA MRC Lab. of Molecular Biology Biological Structures Group tel: 01293 815714 MRC Centre Dr. Richard Pauptit [email protected] Hills Road Structure Lab CAMBRIDGE CB2 2QH AstraZeneca, Secretary (2004) tel: 01223 402423 Mereside, Dr. Christine Cardin [email protected] Alderley Park, University of Reading Macclesfield Dept of Chemistry Industrial SK10 4TG, Whiteknights Prof. Christopher S. Frampton tel: 01625 516135 Reading RG6 6AD Department of Chemistry [email protected] tel: 0118 9318215 University of Southampton Highfield Chemical Crystallography Group [email protected] Southampton SO17 1BJ Prof. Paul R. Raithby tel: 02380 594167 Department of Chemistry Treasurer (2003) [email protected] University of Bath Mr. David J.Taylor Claverton Down 35 Birchley Road, Physical Crystallography BATH BA2 7AY Billinge Dr C.C.Wilson, tel: 01225 323183 WIGAN Rutherford Appleton Laboratory, [email protected] Lancs WN5 7QJ ISIS Facility, tel: 01744 893108 CHILTON, Industrial Group [email protected] Oxon OX11 0QX Prof. Christopher S. Frampton tel: 01235 82 1900 ext 5137 or 01235 Department of Chemistry 44 5137, University of Southampton Ordinary members [email protected] Highfield Dr Margaret J. Adams (2003) Southampton SO17 1BJ Lab. of Molecular Biophysics Co-opted Members tel: 02380 594167 Rex Richards Building Prof. P.Barnes, [email protected] South Parks Road Department of Crystallography, OXFORD OX1 3QU Birkbeck College, Physical Crystallography Group tel: 01865 275391 Malet Street, Professor J.L. Finney [email protected] LONDON, WC1E 7HX Department of Physics & Astronomy tel: 020 7631 6817 University College London, Dr Jeremy K. Cockcroft (2003) (Web [email protected] tel: 0171 380 7850 [email protected] Master) Prof. M.M.Woolfson FRS (2002) School of Crystallography University of York Birkbeck College Department of Physics Malet Street Heslington LONDON WC1E 7HX, York, Y01 5DD Full committee details on the tel: 020 7631 6849 tel: 01904 432 238 BCA website - [email protected] [email protected] http://bca.cryst.bbk.ac.uk/BCA/

3 From the Editor 20th Anniversary Issue

entirety in a pull-out section in that you think would be the December issue, so they are interesting. In addition, I would not repeated here. The summary welcome suggestions of any sort program, in its form at the time for new features or of going to press, is, however, in improvements. The Puzzle corner the middle of this issue, together has been revived, and I hope that with agendas for the meetings of that will generate some interest. the BCA and the four groups. Its success will depend of your reactions. On a more basic level, In this issue, in addition to we will soon have exhausted all reports of some lively group the reasonable colours for the meetings, there is an account of front cover of the News and will what was clearly a very useful need a new design. Suggestions CCP4 study weekend in York and for replacements for the If you are reading this, it implies the Chatt Lecture given by Sir diffraction pattern currently used that the fifth issue of Tom Blundell. as a background would be thus Crystallography News in A4 be gratefully received. format, and issue number 80 Our sister organization, the overall has seen the light of day! Mineralogical Society, is hosting Bob Gould I am grateful to the Council of the quadrennial meeting of the February, 2002 the BCA for having offered me International Mineralogical the post of Editor, and I look Society in Edinburgh from forward to getting to know more September 1–6 this year. These of you better in this role. I have meetings contain a lot of been a member of the BCA from crystallography, and I can the beginning, and in the busy recommend them highly as lively life that goes under the name of and interesting. See "retirement" hope to serve in http://www.minersoc.org/IMA2002. the post for at least two years. Jo Jutson, who edited the News last In addition to getting news year, and oversaw the big about two meetings devoted to changes in format and the properties of ice [in organization, has been most kind Indianapolis in March and in helping me to learn the ropes. Newfoundland in July(!) – see She will, however, not be an easy meetings’ list for websites], we act to follow! have received an E-mail from Dr. Marina A. Balakshina in Russia. I gladly acknowledge the help of She is coordinating an ISTC group secretaries and others in project studying a large range of Acknowledgements submitting reports without too properties of ice. She is looking BCA Sponsors much arm-twisting. In particular, for international collaborators, this issue would not have been and would gladly hear from The British possible but for the stalwart anyone interested at Crystallographic work done by our Education [email protected]. Association is grateful to Officer Kate Crennell in rooting Birkbeck College, out items of interest from all Despite the help I have had, I University of London, sorts of places. Thank you Kate! have doubtless missed some who host and manage things that should have been the server for our The contents of the Nottingham included. Please, all of you, send Website. meeting were given almost in me your E-mails about anything

4 News from ISIS Leverhulme Prizes

News from ISIS neutron scattering science. Philip Leverhulme He delivered his prize lecture, New Technical Director entitled 'Beyond the Thermal Prizes for 2002 for Diamond Ellipsoid in Molecular Crystal Structures', at the Neutron and “This could be of interest to Muon Users Meeting recently in some of our younger readers”! Grenoble at the ILL.

Kate Crennell The Willis Prize and Lectureship is now an annual award in honour The prizes, which are awarded of Terry Willis, a founding father annually, are intended to of the neutron scattering group. recognise the achievement and It is expected that normally the to facilitate the work of recipient of the lectureship will outstanding researchers, be under 40 years old and normally under the age of 36, in employed at a British University, a specified number of fields. On 13 November 2001 the CLRC Institution or Research Facility Each prize has a value of Press release announced the (including the Institut Laue £50,000 and the prize holder appointment of the Technical Langevin, Grenoble). A detailed may spend the award on a Director for Diamond, the nomination must be made to the research purpose of his or her synchrotron due to be built at the Chairman of the Neutron own choosing. CLRC Rutherford Appleton Scattering Group and must be Laboratory. He is Dr Richard accompanied by three letters of Nominations are invited in the Walker, who started his new job on support from appropriate following subject areas: 7 January 2002. The appointment authorities in the field, of which has been made jointly by the OST, at least two must be from outside * Biochemistry and Molecular the Wellcome Trust and the French the nominee's institution. For Biology Government. Dr Walker has been further information, see at Sincrotron Trieste in Italy since http://www.isis.rl.ac.uk/NSG * Earth, Ocean and 1988 where he was Director of the Atmospheric Sciences Light Sources Division. Prior to his employment in Italy Dr Walker New! Diamond Web * Economics spent 13 years in the Accelerator discussion group Physics Section at Daresbury * Software Technology for Laboratory in Warrington, location Members of the diamond user Information and of the UK's Synchrotron Radiation community are invited to Communications Systems Source (SRS). contribute to our newly launched web discussions group. From here * History since 1800 you can search the archives , post BTM Willis Prize a message and look at messages It is expected that 25 prizes will awarded to Chick Wilson gathered by the month of posting. be awarded across the sum of the five disciplines. No more Congratulations to Chick Wilson; The discussion area is available at than 2 prizes will be awarded to he has been awarded the first http://www.diamond.ac.uk/Activit any university in any one BTM Willis Prize, given by the y/ACTIVITY=Discussions; discipline. Neutron Scattering Group of the This discussion area is only Institute of Physics and the Royal available to registered users. To Further details are as follows: Society of Chemistry, for register, fill in the application outstanding contributions to form located at the link above.

5 Leverhulme Prizes Biological Structure Group News

Prizes: department, but must be endorsed by the head of the Biological Structure Each Prize carries an award of institution. No more than two £50,000. This will be paid in 2 Prizes will be granted in any one Group News equal instalments to the Prize discipline to any one university. Andrea Hadfield holder. The 1st will be made Secretary/Treasurer when the holder takes up the Awards: [email protected] Prize with the 2nd made 12 months later. Prize holders will be asked to Biological Structure give brief details of the broad Group - Logo Use: area of research for which they Competition Update agree to accept the Prize, and to Expenditure from the award provide a brief interim and final There were three entries for the may be used for any purpose report with details of their BSG logo competition: A, B and C. related to the advancement of achievements and with an the research of the Prize holder, indication of how funds have A vote was held at the Winter provided that the items of been spent. meeting (200 attendees) with the expenditure fall within the following results: categories classically eligible for Timing: the support of the Leverhulme A) 12 votes Trust. e.g. research assistance, The closing date for receipt of teaching replacement, travel nominations at the Leverhulme B) 9 votes and subsistence, consumables, Trust is 15 May 2002. As technical and clerical support or applications must be submitted C) 15 votes. computing and software. The through your own institution, it award may not be used to fund will normally have a somewhat Logo C was therefore the winner capital equipment, earlier deadline. by 3 votes (J. Cooper, augmentation of the Prize Southampton). However, we holder's salary or institutional Application Materials are have since discovered that there overheads. available from the Leverhulme are other logos incorporating the Trust (1 Pemberton Row, three strands motif (e.g. Birkbeck Eligibility: London EC4A 3BG) direct or Centre for ) - D from their website: and we are looking for a logo to Candidates must hold a post in a http://www.leverhulme.org.uk create a separate, easily UK institution of HE and should recognisable (and potentially normally be under 36 on 15 May protectable) identity. The 2002. Account will be taken of committee has taken the circumstances of candidates professional advice and, bearing who have begun their academic in mind this advice, along with careers late or who have the suggestions and votes from experienced career changes or the competition, will produce a breaks. Nominators should make logo in time for the Spring an explicit statement of such meeting at Reading. circumstances where nominees are over 36.

Nominations:

Nominations should be made be the nominee's head of

6 Biological Structure Group News March 2002

Biological Structures giving the plenary lecture on the Group Winter Meeting behalf of the Biological Structure 2001 Group including an overview of developments worldwide in The Winter Meeting of the structure solution and phasing. British Crystallographic Association, Biological Structures DNA Recombination and Repair Group: “Membrane proteins: A selection of talks looking at Challenges to Structural different structural aspects of Biology”, held on Monday 17 DNA combination and repair. December 2001 at Imperial Logo A College, London attracted a Crystallography of Drugs and record number of attendees Disease (>200). The meeting focussed on Speakers from both academic the recent results in membrane and commercial backgrounds will protein research, including present their data on protein expression, crystallisation and structures of biomedical interest structural studies and covered a and strategies for . wide range of methodologies including kinetic crystallography, Detectors electron microscopy and single- This session will bring us up to molecule observation. A meeting date with the latest report is on page 12. developments in detectors.

Logo B Crystallisation Workshop Biological Structures Tips on crystallising your (least?) Group Sessions at BCA favourite protein, and a chance Spring Meeting to handle some of the wide variety of hardware now Nottingham 25th - 28th March available for crystallisation. 2002 CCP4 Workshop BSG sessions organiser, to whom Software demonstration scientific enquiries/comments including recent developments should be addressed: and overview of CCP4 software. Dr. Peter Moody

Logo C E-mail: [email protected] Biological Structures Late registration is still available Group Winter Meeting for this meeting. For details, see 2002 the BCA Website. The BSG winter meeting will be Plenary Session: New Methods in held in Warwick in 2002, Structure Solution and Phasing organised by Vilmos Fulop. The The meeting starts with an suggested topic is afternoon of plenary lectures, “Macromolecular Complexes”. one from each special interest Subject and speaker suggestions group within the BCA. These are will be welcomed by Vilmos. designed to be of broad appeal

Logo D across the crystallographic community. Kevin Cowtan will be

7 Chemical, Physical and Industrial Group News March 2002

• principles of Rietveld Chemical Physical refinement, including Crystallography Crystallography minimisation; Group News Group News • crystal structure refinement and what it achieves, Harry Powell including the use of Chick Wilson ([email protected]) ([email protected]) constraints and restraints; Secretary/Treasurer Secretary/Treasurer • data collection strategies, Autumn Meeting 2002 including angle- and energy- PCG/ISIS Workshop: dispersive techniques with The next CCG Autumn Meeting Introduction to the both X-ray and neutrons; will be held at King’s College Principles and Practice of London on Wednesday 13 Rietveld Refinement • basic refinement strategies - November 2002. The local how to give yourself the best organisers are Jon Steed and The workshop will take place chance to get the right result; Jamshed Anwar. The title of the immediately prior to the Meeting is "Dealing with Difficult Nottingham BCA meeting, on • an introduction to some of Data" and so far the following Sunday 24 and Monday 25 the software suites available. have agreed to speak: March, 2002, in Room A63a in the Economics & Geography Speakers will include Bill David Simon Parsons (Edinburgh) Building. (ISIS/UCL), Jeremy Cockcroft Simon Teat (Daresbury) This meeting is intended to begin (Birkbeck) and Kevin Knight Simon Coles (Southampton) a series of tutorial workshops (ISIS). Further details will be David Watkin (Oxford) organised by the PCG on powder announced on the meeting web diffraction profile refinement sites: As usual, there will be the methods. This technique, much opportunity for short used and a vital component of http://www.isis.rl.ac.uk/crystallog presentations, and anyone much of physical crystallography, raphy/rietveldworkshop.htm or wishing to offer one should is very powerful but if improperly http://bca.cryst.bbk.ac.uk/bca/pcg contact the CCG Deputy used can lead to problems both /riet2002.htm Chairman, Sandy Blake (email: in the refinement process itself [email protected]). and in the resulting structural Otherwise contact the organiser, Further details will appear in later models. The aim of these Chick Wilson ([email protected]), issues of Crystallography News. workshops is to provide a for further details. general introduction to the method and its applications. Industrial Group News They are aimed both at those PCG/SCMPG Bursaries new to the technique, The PCG welcomes bursary Phil Holdway particularly research students applications from BCA or IoP ([email protected]) and post-docs, and at those who Secretary/Treasurer feel the need for a refresher. members who are affiliated to The first of these workshops will the PCG or to the Structural Change in Program for BCA introduce the basics of profile Condensed Matter Physics Group Spring Meeting: Title for Chris refinement using the Rietveld of the IoP. These are intended Frampton’s talk in the method. The workshop will mainly to help young scientists polymorphism and structural include introductory lectures, (students and post-docs) to change session is "A Beginners demonstrations and hands-on attend meetings and conferences Guide to Polymorphism". examples. Topics will include: relevant to PCG/SCMPG areas of

8 Report on Bursaries Bursary Report 2001

interest. Bursaries can be applied for at any time, through the Bursary Report 2001 - From the Treasurer PCG/SCMPG Secretary The Bursary fund was renamed the Arnold Beevers Bursary Fund in March ([email protected]) and will be of this year and £20,000 of funding was allocated from the IUCr windfall. considered by the Group Several generous donations have boosted the fund by almost £500. The Committee. However, each year GIFT AID refund of £668 has also been allocated to the fund. we expect to target selected meetings as highly relevant for The Reading Spring Meeting saw 40 bursaries of £50 awarded to students the award of bursaries. The IUCr from 15 Universities. XIX Congress in Geneva, August 2002, is the next targeted Through the year Arnold Beevers Bursaries were awarded to all 7 meeting. applicants.

Applications for bursaries are expected to be received by the Applicant Institution Conference* Award PCG Secretary at least two weeks prior to any early registration Miss C K Broder Durham University ICC Sicily £200.00 deadline - more details of Mr S T M Allard St Andrews ACA - USA £200.00 deadlines will be publicised on Mr A R Oganov U College London ECM20 - Poland £200.00 the PCG Website. Recipients of Miss N Martin Univ of Newcastle ECM20 - Poland £200.00 bursaries are expected to write a brief report on the relevant Mr T S Lyford Univ of Warwick ECM20 - Poland £200.00 meeting, and may be asked to Dr E Ferrari UMIST ISPC -USA £200.00 report on a particular session. Mr V L Jennings Univ of Warwick IMF 10 - Madrid £200.00 Session reports will normally appear on the PCG Website (http://bca.cryst.bbk.ac.uk/bca/PC Conference details: G/pcg.html), but may also appear • ICC - International Course in Crystallography, 32nd Course, Erice, in Crystallography News. Sicily. • ACA - American Crystallographic Association Annual Meeting, Los Angeles, • ECM20 - 20th European Crystallography Meeting, Krakow, Poland • ISPC - 3rd International Symposium: Polymorphism & Crystallisation, San Francisco, USA. • IMF 10 - International Meeting on Ferroelectrics, Madrid, Spain.

Through the year other meetings and "good works" have benefited from BCA funding.

£800.00 Neutron Summer School, Oxford £500.00 Schools Crystal Growing Competition

Did you know that the BCA has fewer than 150 Student Members and no University has more than 10 student members? There must be lots more students out there who should be members and are missing out on the chance of a Bursary (you must be a member for 6 months before applying). Please inform potential student members of the benefits of the £6.00 - £7.50 membership fee.

David Taylor

9 AGM March 2002

2002 Annual (It would be helpful if items for Annual Report to the inclusion under 2 and 10 could Council (2001) General Meeting of be notified to the Secretary before the meeting) Northern Networking now run the BCA much of the administration of Christine Cardin (Hon Secretary) the BCA. In addition they have Notice is hereby given that the been closely involved in the Annual General Meeting of the organisation of the Spring British Crystallographic From the Secretary Meetings, at Reading in 2001, Association will be held on Nottingham in 2002, and Wednesday 27th March 2002 at The present membership of forthcoming at York in 2003. 4.00 p.m. in room C16 of the Council is as follows - Pope Building in the University of The Council has met twice during Nottingham. President the year: during the Spring Professor Christopher Gilmore Meeting at The University of The current Council members Reading, and at Birkbeck and Officers of the society are all Vice-President College, London in October 2001. due to continue in post until Dr Paul Fewster At the AGM in Reading, 2003 or 2004, so there will be no Professor Paul Fewster was election at this meeting. Secretary elected as Vice President, Dr Dr Christine Cardin Christine Cardin was elected as Secretary. Agenda Treasurer Mr David Taylor In 2001 the newsletter appeared 1. Approval of Agenda in its new A4 format under the 2. Apologies for absence Members Editorship of Jo Jutson. Four Dr Margaret Adams excellent issues have appeared, 3. Minutes of the last AGM Dr Jeremy Cockcroft and Council is very grateful both (published in the December, Professor Paul Raithby to Kate Crennell, for all her hard 2001 issue of Crystallography work in creating the conditions News). Group Representatives for the successful transfer to the 4. Secretary's Report to Council Dr Andrea Hadfield (BSG) new format, and to Jo Jutson for (published in this issue of Dr Harry Powell (CCG) her effort in managing the Crystallography News). Dr Chick Wilson (PCG) transition to the new Professor Christopher Frampton 5. Northern Networking's arrangements. Publication of the (IG) Report. newsletter remains a very important activity for the BCA, 6. Report of the Treasurer to Co-opted with the website the main include Presentation of the Professor Paul Barnes medium for current details of Accounts for 2001 and the Professor Michael Woolfson meetings and committee Examining Accountant's (retires 2002) membership changes. Report.

7. Acceptance of the Accounts Ex Officio During the year there were Dr Robert Gould (Editor, 8. Election of Officers and several meetings and workshops. Crystallography News) Ordinary Members of All four Groups have held Mrs Kate Crennell (Education Council. meetings, including ones on Officer) 'Membrane proteins: Challenges 9. Appointment of Examining to Structural Biology', attended Accountant for 2002. by about 200 people (Imperial 10. Any other business. College, London),

10 AGM March 2002

'Mesomolecular Structures' in Willis Prize. 6. Any Other Business Aston University, 'Applications of was honoured by the High Pressure in Structural presentation of a Royal Society Current Officers and Committee Studies' at the Daresbury of Chemistry Landmark in Chairman Laboratory, and 'Crystallography Oxford. All these events and Dr. Richard Pauptit (2000-2003) in Industry' at Pilkington plc. The others have been recorded in Eighth Intensive Course in X-Ray Crystallography News. Vice-Chairman Structural Analysis in Dr. Jim Naismith (2000-2003) Crystallography was held in We are looking forward to the Trevelyan College, University of BCA Spring Meeting in Secretary/Treasurer Durham. Nottingham. The Plenary Session Dr. Andrea Hadfield (2000-2003) is on 'New Methods of Structure Membership is approaching 1000, Solution and Phasing' and the Webmaster and a campaign is currently local organisers are Sandy Blake Dr. Martin Noble (1998-2005) underway to increase and Claire Wilson. membership both among Dr. Andrew Leslie students and among the The next BCA Spring meeting will Dr. Nick Keep biological structure community be held in York, April 14-17, 2003. Dr. Harry Powell (which has grown considerably in Dr. Jon Cooper recent years). Many young Christine Cardin (Hon Secretary) Dr. Vilmos Fulop crystallographers have received Dr. Katy Brown BCA bursaries to attend meetings and conferences, both in the UK Biological Structure Dr Andrea Hadfield and worldwide. The Nottingham Group AGM 2002 (Hon. Secretary/Treasurer) Spring Meeting will have free ([email protected]) registration to students This will be held at the BCA presenting posters, and efforts Spring Meeting as usual. There are currently being made to are no posts vacant on the Chemical provide more student bursaries committee this year. A Crystallography Group through named industrial provisional agenda is published AGM 2002 bursaries as well as those from below. Additional agenda items the Arnold Beevers Bursary Fund. to the Secretary by 10th March. The Annual General Meeting of The future of the Spring Meetings TWENTIETH ANNUAL GENERAL the Chemical Crystallography depends on the success of these MEETING to be held on Group will be held on Tuesday efforts, as numbers attending Wednesday 27th March at 12:30 26th March 2002 during the BCA have been steadily falling. during the BCA 2002 Spring Spring Meeting in Nottingham, Meeting at Nottingham starting at 12:30 pm. Final details It is a pleasure to record that in University of the agenda and venue will 2001 Richard Nelmes was made appear on the CCG website an OBE, that Andrew Leslie and PROVISIONAL AGENDA (http://bca.crystal.bbk.ac.uk/BCA/ George Sheldrick have been 1. Minutes of 2001 annual CCG/agm02.html). Items for elected Fellows of the Royal meeting (Reading) inclusion in the agenda are Society, and that Julia Higgins 2. Matters arising on the invited and should be sent to the was made a Dame in the Queen's minutes Secretary of the CCG to be Birthday Honours. Jack Dunitz 3. Chairman's Report - Dr. received no later than Monday was made a Honorary fellow of Richard Pauptit 18th March 2002. the Royal Society of Chemistry, 4. Secretary/Treasurer's report - Jane Brown was awarded the Dr. Andrea Hadfield Nominations are invited for four 2001 Walter Hälg Prize, and 5. Committee Membership and ordinary members of the CCG Chick Wilson the first ever B.T.M. Officers (2002-2003) Committee.

11 AGM Biological Structures

Nominations must include the Physical Crystallography BCA Biological names of a proposer and Group AGM 2002 seconder, and written consent Structures Group, (by e-mail or otherwise) from the The AGM of the BCA Physical nominee that he or she is willing Crystallography Group (also the Winter Meeting to stand. Nominations must be Structural Condensed Matter received by the Secretary of the Physics Group of the IoP) will be 2001 CCG not later than Monday 15th held at the 2002 BCA Spring March 2002. Meeting at the University of Nottingham. The AGM will be Membrane Proteins: Three members of the held in Lecture Room C16 of the Challenges to Structural Committee are retiring (Dr Chemistry Department, at 12:30 Biology Christine Cardin, Dr Simon on Wednesday 27th March, 2002. Parsons and Dr Claire Wilson) Imperial College, London, 17 December 2001 and a further vacancy has been DRAFT AGENDA created by the early retirement 1. Apologies for Absence from the Committee of Dr The BSG winter meeting focused 2. Minutes of the 58th AGM, Jamshed Anwar. All other on recent results in membrane held at Reading University, 8 officers and Committee members protein research, including April 2001 continue in office. expression, crystallisation and 3. Matters Arising structural studies. A wide range 4. Chairman's Report Dr Harry Powell of methodologies was covered at 5. Secretary/Treasurer's Report (Hon. Secretary/Treasurer) the meeting, including kinetic ([email protected]) (a) Reports from BCA Council crystallography, electron and IoP microscopy and single-molecule (b) Presentation of accounts observation. More than 200 Industrial Group 6. Elections to Committee delegates attended the meeting AGM 2002 Appointment of (including scientists from as far representative to CMMP afield as Japan and the United The 18th ANNUAL GENERAL Division of the IoP States) making it the largest ever MEETING of the Industrial Group 7. Future Meetings/Activities BSG winter meeting. We also will be held at the University of 8. Any Other Business received financial support from Nottingham on 28th March 2002. 10 sponsors. This level of interest Nominations are sought for one Elections to the Committee clearly indicates that the area of committee member to serve for There will be elections for Chair, membrane protein structural three years from March 2002. vice-Chair, Secretary/Treasurer biology is an expanding one. Nominations, which shall be and also vacancies for Ordinary proposed by not less than two Members. Nominations (with The meeting was divided into members of the Group and shall name of proposer and seconder three sessions; 1) New structures be accompanied by the written and note of acceptance from the (session chair: Paul Freemont), 2) consent of the nominee, shall be nominee) for any of these Expression of membrane proteins sent to reach the Honorary positions should be sent to the for structural studies (session Secretary of the Group not later HonSec by March 22nd, or chair: Bernadette Byrne) and 3) than seven days before the communicated to him in person New techniques to study Annual General Meeting. at the 2002 BCA Spring Meeting, membrane protein structure prior to the AGM. (session chair: So Iwata). These Dr Phil Holdway three sessions were arranged to (Hon. Secretary/Treasurer) Professor Chick C Wilson cover the hottest topics in the ([email protected]) (Hon. Secretary/Treasurer) structural biology of membrane ([email protected]) proteins.

12 Biological Structures March 2002

In the first session, three exciting processes seems key to the future membrane proteins. However, new membrane protein application of membrane protein we clearly feel major progress is structures were presented. So structural biology to medicine being made towards this goal. As Iwata reported the structure of and pharmacology. The last more membrane protein formate dehydrognase-N at 1.6 speaker in the session, Peter structures are solved, so the body Å, the highest resolution for a Henderson (Leeds) gave a of knowledge grows, inviting the membrane protein complex beautiful presentation on his development of novel techniques obtained so far. The next heroic efforts to express bacterial as well as encouraging scientists speaker, Petra Fromme (Berlin) membrane transporters. Peter into this challenging but presented the beautiful structure described the spectacular extremely rewarding area of of photosystem I. This membrane successes he and his group have research. Structural studies on protein is incredibly complicated, had in this area and how 3-D membrane proteins requires incorporating more than 100 co- crystallisation attempts are the expertise in a number of areas factors. Petra also included a next area to be tackled. from molecular biology to progress report on the structural physics, and this meeting study of the related photosystem After coffee, we enjoyed three highlighted the importance of II at 3.6 Å resolution. The last inspiring talks on novel the collaboration of speaker in the session Jade Li techniques. Bonnie Wallace crystallographers and researchers (MRC, Cambridge) revealed the (Birkbeck College) gave a very in other fields including structure of bovine Rhodopsin clear talk on circular dichroism biochemistry, molecular biology from a new crystal form. The spectroscopy of membrane and biophysics. high resolution and lack of proteins with a particular twinning for these new crystals emphasis on using synchrotron So Iwata and Bernadette Byrne have allowed a more detailed radiation. Richard Neutze study of this photoreceptor than (Göteborg, Sweden) presented has been previously possible. an "almost" movie of the molecular mechanism of proton After lunch, which included an pumping by bacteriorhodopsin exhibition and mini poster based on the cutting edge session, we focused on the technology of kinetic expression of membrane crystallography. The talk of proteins, a current bottleneck of Masasuke Yoshida (Tokyo the structural studies on the Institute of Technology, Japan) membrane proteins. Chris Tate fascinated the whole audience. (MRC, Cambridge) gave an He has been able to visualise the elegant presentation describing rotation of ATP synthase using the expression and 2-D the state-of-the-art, single crystallisation of the small multi- molecule observation technique. drug bacterial transporter, EmrE. His single molecule manipulation Oliver Dolly (Imperial College) technique is so elegant that it is then showed how his group has even possible to control the been able to overexpress rotation of a single ATP synthase eukaryotic K+ channels from molecule using a magnetic field. mammalian brain using the Semliki Forest virus system. It is We conclude that the meeting still extremely difficult to work was a success and was on eukaryotic membranes due to thoroughly enjoyed by all the the difficulties in expression and delegates and sponsors alike. purification and solving the There is still no magic solution to problems associated with these obtaining crystal structures of

13 Chemical Crystallography Mesomolecular Crystallography

linkers between the two topologies, with 6-, 7- and 8- BCA Chemical aromatic rings, showing that Ag- connected nets. Ag interactions can give a helical Crystalloraphy arrangement of Ag ions with the Andrew Burrows (Bath) followed Group, Autumn organic chains extending with "Co-ordination and outward, i.e. producing a chiral Hydrogen Bond Interplay in Meeting 2001 polymer starting from non-chiral Supramolecular Network components. Formation"; he concentrated on aspects of "crystal engineering" Mesomolecular Three-connected nets can be by outlining the two main Crystallography formed from reactions of Cu(I) categories, (i) co-ordination salts with 180º building blocks, bonding and (ii) hydrogen Aston University, Birmingham, such as di-trans-bipyridyl species, bonding. He described studies 14 November, 2001 to produce "polycatenating relating to the second type, and ladders". By an appropriate used di-imines in combination The CCG Autumn meeting was choice of solvent, these ladders with trans-aromatic carboxylic attended by 71 people, including can be either interpenetrating or acids to make polymeric 17 new members. The local non-interpenetrating. structures via DD:AA interactions. organiser was Carl Schwalbe, and the Meeting was sponsored by Three-dimensional four- He chose to use Zn (because of its Bruker-Nonius. The topic of the connected nets can give rise to d10 configuration) as the metal, meeting was ‘Mesomolecular "adamantoid frameworks"; water as a competitive solvent Crystallography’, and was again, the voids are filled by and thiosemicarbazide concerned with the structures of interpenetration. Perhaps more compounds to stabilise the and bonding in large molecular interesting are the five- metal-ligand bonding. This (up to 200 unique non-hydrogen connected interpenetrated nets, chemistry gave rise to co- atoms) and supramolecular which have been called ordination polymers, rather than materials. The eight speakers "metallorganic" zeolite H-bonded networks. In water, 1D recounted some of their analogues. However, this chains are formed which run experiences in the area, analogy is somewhat limited through the structure; this describing methods of structure because of the thermal instability approach also works for other solution and analysis, and of the metal-containing materials metals e.g. Ni. outlining the chemistry relating above ~200ºC. to these large systems. The Borrowing an idea from synthetic Chairman of the CCG, Paul With phenylene as the organic organic chemistry, he used the Raithby, opened the meeting by linker group, hexagonal channels idea of "combinatorial welcoming the audience, and are formed which can act as a crystallography" to produce an chairing the first session. host for organic ‘guest’ array of different products by molecules. For example, the changing dicarboxylate or Martin Schröder (Nottingham) in bipyridyl molecule can be adding thiosemicarbazide in a his lecture entitled "Construction washed out with CH2Cl2. These systematic way. Changing the of Framework Polymers: materials are stable up to ~150ºC carboxylate group showed that Catenates, Helicates and Porous and are better described as clays the chemistry is largely Materials", discussed structures rather than zeolites; e.g. N2 determined by solubility. If the based on n-connected nets which absorption gives a typical clay thiosemicarbazide is can arise as a result of metal- isotherm. deprotonated, self-assembly into metal interactions between chains occurs. This can be tuned organic chains. Initially, he He rounded off the talk by to a certain extent, for example, concentrated on ligands based showing examples of lanthanide thiourea mainly gives polymers, on bipyridyl with different complexes with unusual network methylthiourea gives a mixture

14 Mesomolecular Crystallography March 2002

dominated by polymers but main synthetic challenge is how example, for nucleosides and containing molecular species, to make the polymetallic cages. nucleotides, 20.8% of structures and dimethylthiourea gives a Two types of ligand have been have Z’ > 1, and for steroids the 50:50 mix. In the case where investigated with this in mind, figure is 18.8%. Molecular trimethylthiosemicarbazide was i.e. carboxylates and complexity is not a useful guide, used, the product was found to 2–pyridinates (which have 8 e.g. a non-biological structure depend crucially on the different bonding modes) and with an unusual Z’ (of 11) is carboxylate. these have given rise to several [MeCl2(NCMe)(NO)PMe3)2]. different cage morphologies, e.g. Kathryn Holmes (Loughborough) M12 wheels (Ni, Co) and trigonal Many of these unusual structures finished the morning session prisms (Ni, Co). More complex are superspace modulated with her talk on "Hydrogen systems build on these basic structures. An example is bonding in Sulfimides and their shapes, for example the Me3SnOH, which has a non- Complexes". This work dodecanickel species containing crystallographic helix and Z’ = 32. developed from the study of S4N4 centre penta-capped trigonal Structures with more than one and its derivatives which are prisms. stacking motif can give rise to explosive. Fortunately, sulfimides polymorphism, resulting in do not have this property. The Changing the carboxylate allows different physical properties. compounds display strong the chemist to modify the metal Weak hydrogen bonds can form hydrogen bonding and a number cage geometry, but the resulting between CH and X-E groups to of ligand structures have been polyhedra are related, and are in give extra local order, grouping solved which show stacked fact based on fragments of molecules together with non- hydrogen bond linked ladder penta-capped trigonal prisms. crystallographic symmetry to arrangements which are Other ligands like Hmpo give rise increase the value of Z’. hydrated. Reaction with CuSO4 to larger cages, e.g. eliminates SO4 2–, and gives 1D [Ni24(OH)8(mpo)16(Hmpo)10(O2CMe)24], Andrei Khlobystov (Nottingham) chains, with coplanar CuX4 with that was obtained from the enlarged on some of the points 90º between adjacent units; reaction with methyl acetate raised in the first talk of the specific examples were that followed by crystallisation from morning in his discussion of the fumarate gives a 2D ladder, MeCN. There are many hydrogen "Impact of Anion Size on the benzene dicarboxylic acids give a bonding contacts in the crystal Structure of Polycationic Chains linear structure with 1D chains structure. in Co-ordination Polymers". running in 2 directions, whereas Using noncovalent self-assembly Na terephthalate gives H-bonding Crystallographic problems in methodology and employing bridges. these species are caused by the trans-bipyridyl ligands, chains, state of protonation, and by the helical staricases and After lunch, following an occurrence of mixed-metal cages. perpendicular chains are introduction by the CCG Deputy produced from monomers with Chairman, Sandy Blake, Richard Jonathan Steed (King's College, the "donor-spacer-donor" Winpenny (Manchester) gave us London) discussed "Crystal ligands linked by metals. The use an insight into "Studies of High Frustration - and how to avoid of quinolyl groups rather than Nuclearity 3D-Metal Cages with it", concentrating on the causes pyridyl always gives rise to Unusual Magnetic Properties", in of and problems encountered chains, which is a big contrast particular the so-called "single with unusual values of Z’, the with pyridyl. Essentially, the molecule magnets", which are number of formula units in the structure is determined by M-M, paramagnetic in the absence of asymmetric unit. While structures M-L and L-L interactions. The magnetic fields. These magnetic with values of Z’ of 0.5, 1 and 2 bulkier quinolyl groups stack in properties have been observed in make up over 95% of all the solid state, with a large a number of species involving structures in the CSD, those that contribution from aromatic transition metal clusters. The remain can cause problems. For interactions, and these ligand-

15 Mesomolecular Crystallography March 2002

ligand interactions predominate. Where the stacks interact with metals (e.g. Ag) chains are formed. The mean inter-planar separation is ~ 3.4 – 3.5 Å, but increasing the size of the anion increases the distortion of the stack and the inter-planar separation. This last point gives a clue as to how to control the geometry, e.g. SbF6 – (large and non-co-ordinating) gives larger voids which can accommodate these anions.

Michaele Hardie (Leeds) began the final session, chaired by CCG Secretary Harry Powell, with

"Network structures from the Speakers at the CCG Autumn Meeting. host molecule CTV", cyclotriveratrylene, which has a rigid bowl shape. Unlike robust structural motif that displacement parameters. calixarenes, it is not a useful host appears repeatedly with for small guests unless modified different metals and charges. Another example required data by organic chemistry. However, it collection on Daresbury's Station is a good host for large guest Andrew Bond (Cambridge) 9.8, but this gave a dataset with molecules. Three types of concluded the meeting with 72% of data having I > 2σ(I) to a complex result, those involving "Determination and Refinement resolution of 0.80 Å. Having a Z' the formation of hydrogen of the Crystal Structures of Multi- of 1/2 kept the size of the bonding networks, those Porphyrin Oligomers" in which asymmetric unit down, and once involving the formation of co- he discussed the meaning of the disorder of hexyl groups had ordination polymers through term "mesomolecular been modelled using occupancy, covalent bonds, and those with crystallography" with reference distance, angle and U value both types of interaction. to a selection of large structures restraints there were no with large unit cells. Andrew outstanding problems with the Group II metals do not chelate to began by noting that the structure refinement. CTV, so hydrogen bond networks average number of non- can develop. In the presence of hydrogen atoms in a CSD entry His final example had Z = 1 so – [Co(C2B9H11)2] , a large complex was 36-40, and that his atypically the unit cell was larger, but it is formed with 4 CTV molecules. larger structures would be was possible to refine the In the case of the strontium expected to give problems: a structure once intermolecular compound with CTV and larger unit cell means that the constraints involving the hexyl carborane, the octaaquo mean intensity of a reflection is chain and solvent molecules were structure can be thought of as a reduced. It required 3 days on a taken into account. cluster at the centre of the Nonius Kappa CCD area detector complex. The CTV molecules are to obtain adequate intensities Harry Powell arranged in a tetrahedron, while for a zinc porphyrin with a P- [Sr(H2O)8]6 groups form an donor arm. The structure octahedron around this, giving contained large 31 helices and an adamantoid unit. This is a hexyl rings which exhibited large

16 Industrial Group March 2002

deposited on glass to improve Matthias Abraham, University of BCA Industrial thermal, optical or mechanical Oxford described how properties. The XRD data can be nanocrystalline nickel can be Group, Autumn made surface sensitive by coming made by electrodeposition. This Meeting 2001 in at a glancing angle of 1 or 2 material is about 5 times harder degrees which is useful. Finally than conventional large grained Pilkington European Technical these thin films make ideal nickel and thus has many Centre, Lancashire, 1 November, samples for X-ray reflectometry potential industrial applications. 2001 (or reflectivity). By calculating However, during wear, local the data from models and heating can cause grain growth Thirty-four people came to this comparing these data with which reduces the hardness. Thus year’s meeting. Jack Brettle, experimental data one can grain growth and hardness were Head of Science Support, obtain information about the studied after heat treatments. welcomed us to Pilkington and film thickness, density and Line broadening showed that opened the meeting. He briefly roughness. Mark showed data just a few grains grow and the described the scope of the from a Round Robin and the rest remain roughly the same size company with manufacturing agreement was impressive. and the hardness remains high plants in 25 different countries. for quite a long time. Pilkington's major achievement The polymorphic form of a drug was the development of the influences its stability, solubility Keith Rogers' (Cranfield process to make float glass in the and hence bioavailability; thus, University) talk covered 3 distinct 1950s. The business is divided powder diffraction is an topics. First he talked about his into 2 main lines, building and important tool for characterising work on CdTe-CdS solar cells. automotive products. pharmaceuticals as Anne After describing these systems, Kavanagh (Astra Zeneca) Keith showed how diffraction Most of us had an opportunity to described. Current regulations depth profiling had improved view many products in the mean that there is a requirement the understanding of the Exhibition area which is to check samples at all stages in structural changes that can occur fascinating. It describes how their lifecycle from discovery, in the anneal to make a CdTe- different types of glass are made. through manufacture to trouble CdS heterojunction. It appears Glass can be seen in a wide shooting. Anne gave a few that strain is the driving force for variety of products from complex examples from the literature of recrystallisation. Next he talked curved windows for helicopters polymorphs with different about some of his colleagues' and cars, bullet proof glass, physical properties and work on bone. The challenge is thermal control, optical systems emphasised the importance of to produce synthetic materials and a variety of ascetically using complementary techniques that mimic human bone and can pleasing products. We tested it such as DSC, TGA and hot stage be used to repair breaks and mechanically by using the glass optical microscopy. High make implants. The effects of stairs. temperature XRPD provides ageing and disease are also of additional information. Mirrors great interest. Human bone is Our host and local organiser and a position sensitive detector poorly crystalline and thus not Mark Farnworth described the speed up data collection and are well defined. We were shown sort of X-ray work carried out at beneficial for hot stage work. some data from the nose of a Pilkington. Powder diffraction is Astra Zeneca also have a new whale which was well crystalline used to check the quality of raw system with a point source and a and oriented and thus more materials, identify the phases in 2-dimensional position sensitive information could be obtained dusts and corrosion products and detector. This is ideal for very from it. With thermal treatment do troubleshooting on final small samples and could be used new crystalline phases may be products. Many of Pilkington's as a multiple small sample stage observed in bone. Keith showed special products are thin films or for spatially resolved work. that with increasing temperature

17 BCA Spring Meeting - Outline Timetable March 2002

Monday 25 March Room C16 11:00- BCA Council Meeting (in Room A2) 12:00 12:30- Registration (in Room A13) 13:00 13:00- Lunch 14:00 14:00- Plenary Session: New Methods in Structure Solution and Phasing 15:30 Carmello Giacovazzo, Bill David, Kevin Cowtan, Lynne McCusker

15:30- Afternoon Tea 16:00 16:00- Plenary Session: New Methods in Structure Solution and Phasing 17:30 (continued)

17:30- Education SIG (Kate Crennell) 18:15 Dinner 20:00- Reception late Portland Building Tuesday 26 March Room C16 C14 C15 9:00- DNA Recombination and Polymorphism and IG Workshop: 10:30 Repair Structural Changes Introduction to Thin Films

10:30- Morning Coffee 11:00 11:00- DNA Recombination and Polymorphism and IG Workshop: Powder 12:30 Repair Structural Changes Diffraction Surgery (continued) (continued) 12:30- CCG AGM 13:00 13:00- Lunch/Exhibition 14:00 14:00- BSG Oral Poster CCG, PCG, & IG Oral 15:30 Presentations Poster Presentations

15:30- Afternoon Tea 16:00 16:00- Detectors Polymorphism and IG Workshop: 17:30 Structural Changes Introduction to (continued) Amorphous Materials

17:30- Formation of DIAMOND 18:15 SIG

Dinner 19:30- Poster/Exhibition Wine Reception late Rooms A13 & A14

18 BCA Spring Meeting - Outline Timetable March 2002

Wednesday 27 March Room C16 C14 C15 9:00- New Methods in Structure Protein Crystallography of Thin Films 10:30 Solution and Phasing Drugs and Disease

10:30- Morning Coffee 11:00 11:30- New Methods in Structure Protein Crystallography of Thin Films 12:30 Solution and Phasing Drugs and Disease (continued) (continued) (continued) 12:30- PCG AGM BSG AGM 13:00 13:00- Lunch/Exhibition 14:00 14:00- Prize Lectures: PCG & CCG CCP4 Workshop 15:30 Awards in PC Room

15:30- Afternoon Tea 16:00 16:00- Room C16 17:00 BCA AGM

17:00- BCA Prize Lecture 18:00 19:30- Conference Dinner late High Stewart Hall Thursday 28 March Room C16 C14 PC 9:00- Rietveld Refinement BSG Workshop: CCG Workshop: CRYSTALS 10:30 Crystallisation

10:30- Morning Coffee 11:00 11:00- Rietveld Refinement BSG Workshop: CCG Workshop: CRYSTALS 12:30 (continued) Crystallisation (continued) (continued) 12:30- IG AGM 13:00 13:30- BCA Council Meeting (in Room A2) 16:00

19 Industrial Group March 2002

some peaks got sharper and the industry. Uses include: paint, AgBr and line broadening can be modulus increased. Continuing ceramics, catalysts, lubricants, followed. the medical theme, the final paper, electronic devices, topic was SAXS on breast tissue pharmaceuticals and even Ian Slipper talked about work with and without . The chemical smoke. Most of these done at University of Greenwich results show that the collagen in uses relate directly to its crystal for Sandberg Testing cancerous tissue is less ordered structure which has a hexagonal Laboratories. This involves than that in healthy tissue. One lattice and polar c axis. When running samples of Ground hospital is setting up SAXS pure it is white, but impure it is Granulated Blast furnace Slag equipment to investigate the red and is used as a pigment. The (GGBS) to determine its glass possibility of using this as a crystallites are often submicron content in accordance with diagnostic test on biopsy and anisotropic and thus can be BS6699. GGBS is a by-product of samples. Current tests usually characterised by line broadening. the steel industry, and it is sold involve staining and optical Ian mentioned the early work by on as an additive to cement. It microscopy. Scherrer and Debye (1916, 1918) improves various properties of on line broadening, his practical cement such as workability, and widely used approach of setting times, permeability and Industrial Group Award defining peaks as partly Gaussain strength, but these and partly Lorenztian, and improvements require that the working with integral breadths material is predominately and Scardi's approach for amorphous. The test method analysing size distributions. discusses scan speeds, chart Looking to the future, Ian said he paper, separation of crystalline thought that newer methods of and amorphous peaks, then analysis would be based on cutting and weighing the paper building physical models and to determine the amorphous comparing simulated and content. Ian tried to update the experimental data. This approach procedure using Bruker's is widely used in many other software EVA. His experience areas of X-ray scattering. showed that some things which a Chris Frampton, Chairman of the person would do automatically IG, presented Ian Langford with Most industries are currently in a require more effort to make a the Industrial Group Award for state of change and Ilford is no computer program do the job. his work on profile analysis. Ian exception. David Beveridge's talk After some initial difficulties, he started working on powder started with work relating to was able to obtain comparable diffraction in the early days with silver halide photography and results by both approaches. Arthur Wilson at Cardiff. He has then moved onto the challenges recently retired and now holds of trying to identify dyes and Many industrial systems are an honorary position at pigments in new inkjet products. messy and cannot be analysed by Birmingham. He has published Many of these are poorly classical line profile approaches. extensively and in several of his crystalline and can occur in The lines are often overlapped, papers data on zinc oxide were several polymorphs. The crystal backgrounds non-flat, and for used as an example to describe a structure can strongly influence dynamic data there are usually particular method of analysis. colour. For the silver halides, many data sets with poor Thus it was appropriate that Ian their standard method of analysis counting statistics. Thus neither chose to have a Beevers model of is to remove the gelatine and analytical profile fitting nor zinc oxide for his award and then collect relatively high angle data Rietveld are suitable. Steve gave a talk on this material. on the halide particles which Norval (ICI) described a new I had never realised that zinc have a core shell structure. approach, LOSS, linear oxide is used so widely in Changes in the ratio of AgI to optimisation of a simulated set.

20 Industrial Group Physical Crystallography Group

This involves simulating data for techniques in structural science. a given phase, broadening the BCA Physical The first speaker was Andy peaks with a single, or a range of Jephcoat (Department of Earth crystallite sizes, microstrain Crystallography Science, Oxford University), who and/or stacking faults and then Group, Autumn discussed the role of Raman convoluting this with a spectroscopy in the study of parameterised instrumental Meeting 2001 bonding under pressure and the function. The instrumental complementarity it offers to x- function can be checked by using Applications of high ray diffraction methods. As well the new NIST lanthanum as providing an overview of the pressure in structural hexaboride standard. Steve Raman technique, he explored pointed out that although this studies the findings of some of his more standard is better than its recent work including studies of Daresbury Laboratory, 5th predecessor it still has a bit of December 2001 diatomic gasses and elemental microstrain and it should be metals at high-pressure. He stored under nitrogen. Both The Physical Crystallography rounded off his talk by experimental data and simulated Group organised a one-day mentioning the development of data can be used as input to meeting to cover the wide- SiC anvils for high-pressure LOSS. Steve demonstrated this ranging applications of high- Raman spectroscopy. Although pragmatic approach to analysing pressure techniques in the study they have a lower strength than real time data with an of crystal structure. Following those made from diamond, SiC experimental set for the catalyst registration and coffee, the anvils have a relatively low support and simulated sets for Ni participants were given a tour of absorption across a wider and NiO. Thus the appearance the high-pressure facilities at spectral region than diamond, and disappearance of phases Daresbury Laboratory, which and they are particularly during thermal treatment could included both the favourable for the study of water be followed. monochromatic powder and in minerals. Just as significantly, This meeting was well attended single-crystal diffraction facilities however, they are far cheaper. (particularly considering that available on stations 9.1 and 9.8 Lathom is not one of the easiest respectively as well as the Moving from Raman places for most people to reach). energy-dispersive diffraction spectroscopy to neutron Several well-known faces who facilities on station 16.4. The diffraction, Dave Keen (Oxford are now retired, or no longer still high-pressure laboratories of the University and Rutherford working in diffraction, came and University of Edinburgh provided Appleton Laboratory) discussed everyone appeared to have the participants with an insight the development of single-crystal enjoyed themselves. Credit for into the apparatus required for techniques at ISIS. He gave a very this is due to Judith Shackleton, the preparation, loading and interesting introduction to the who put together a meeting pressure measurement of development of high-pressure which covered a wide range of diamond-anvil cells - perhaps the techniques for neutron interesting industrial topics, and most significant investment for diffraction and how, more to all the speakers. Thanks are the initiation of a new high- recently, pressure cells suitable also due to Mark Farnworth, the pressure research programme. for single-crystal diffraction have local organiser, for his work and Finally, the high-pressure EXAFS been developed from existing to Pilkington for allowing us to facilities developed for station powder-diffraction cells or use their excellent facilities. 9.3 by de Montfort University scaled-up versions of diamond- were demonstrated. anvil cells. With a more specific Mary Vickers, Cambridge reference to ISIS, he outlined the University Following lunch, a series of talks advantages of the fixed- were given covering a wide geometry time-of-flight range of high-pressure technique for high-pressure

21 Physical Crystallography Group March 2002

studies and the recent very illuminating talk on the use illustrated what could be developments of the single- of CCD detectors in high-pressure achieved from some of her crystal diffractometer, SXD, for crystallography. He shared his recent studies and for the high-pressure work. Although practical experience in using the semiconductor GaSb, she the work is in its early stages, a Bruker AXS Smart diffractometer demonstrated the number of extremely promising both at his home laboratory and complementarity between X-ray results were given and the future at the SRS Daresbury Laboratory diffraction and EXAFS techniques prospects for high-pressure for the collection of high-quality to determine the nature of the single-crystal neutron-diffraction single-crystal data. As well as disorder present in its high- were highlighted. illustrating a reliable data pressure phases. She concluded collection strategy, he her talk by looking at future The theme of diffraction at emphasised the importance of prospects for high-pressure central facilities was continued the data integration procedure EXAFS with particular reference with a talk by Mohamed for obtaining an optimised data to the proposed GPXS beamline Mezouar (ESRF) who discussed set - perhaps the most crucial on diamond. high-pressure powder-diffraction stage. Expanding on the general using synchrotron radiation. He theme of high-pressure, he Finally, Malcolm McMahon began with an overview of the described the low-temperature in (University of Edinburgh), and range of facilities available at the situ crystal growth of low Andrei Sapelkin (de Montfort ESRF and how it was possible to melting point small-molecule University), gave short conduct high-pressure powder- systems in a capillary held under presentations. Malcolm diffraction experiments over a a cryo-stream device. In his introduced the new Centre for large range of P-T space - from technique, a laser is used to Science at Extreme Conditions temperatures in the range of 20K preferentially heat regions of the which will be based at the to 3000K to pressures of polycrystalline sample so that a University of Edinburgh. It will be 1.5Mbar. He illustrated how single crystal is obtained. To housed in a new building which these facilities have impacted demonstrate the will be open in Autumn 2002. His structural science with a number complementarity between such talk summarised the high- of interesting examples from the low-temperature and high- pressure science that would be more recent work he has been pressure studies, he gave as an conducted at the centre and the involved in. For sulfur he example his recent work on broad range of facilities and demonstrated that the previously formamide. expertise that would be established phase diagram was available. Andrei discussed largely incorrectly identified and To conclude the more formal alternative materials to replace the work conducted at the ESRF presentations, Sue Bayliss of de the anvils in diamond-anvil cells. had resulted in a much simpler Montfort University gave a talk Echoing Andy Jephcoat's interpretation. The phase on high-pressure EXAFS with remarks, he emphasised SiC as a diagram of ZrO2 was also particular reference to the promising alternative as well as discussed in the context of the development of the HIPREX polycrystalline diamond, for development of a CCD area facilities on station 9.3 at the SRS limited cases. With the possibility detector to collect the diffraction Daresbury Laboratory. She gave of growing single-crystal data. Finally, the prospects of an overview of what can be diamond with vapour deposition laser heating techniques were achieved with the range of techniques, he introduced the highlighted for in situ chemistry EXAFS techniques currently on concept of so-called smart anvils and the recreation of conditions offer, and mentioned the where electrical leads, for at the Earth's interior. activities, focusing particularly on example, could be incorporated high-pressure, of centres as in within the anvil material. The Returning to single-crystal France (the ESRF and LURE), the meeting was then drawn to a methods, Simon Parsons USA, and Japan. Returning to her close with a general discussion. (University of Edinburgh), gave a work at Daresbury, she

22 Physical Crystallography Group Education News

The organiser would like to thank all of those who attended Education News for making the meeting both enjoyable and stimulating. It was Webpages with also extremely heartening to see a number of non high-pressure instructions for making specialists at the meeting and 3D models contributing to the discussions. It is with great appreciation that I The main education page on the thank all those at Daresbury who BCA website is Calcite planar net helped with the organisation, http://bca.cryst.bbk.ac.uk/BCA/ed/ particularly: Steve Collins, who index.html which now has links was the local organiser; Alison to 2 new pages, one for news at Mutch, who ensured that .../BCA/ed/news.html the other everything ran smoothly; and with instructions for making 3 Graham Bushell-Wye for different kinds of your own 3D organising the funding from card model crystals at Daresbury Laboratory to allow .../BCA/ed/Models.html for free registration, lunch and coffee. I'd also like to thank Ray The models are calcite, a mobile Jones, Sue Bayliss, Simon Teat showing all the Platonic solids and Malcolm McMahon for and a set of rhombic Completed mobile helping with the tours and dodecahedra and bases to show allowing their experimental how these polyhedra fill space. facilities to be open to scrutiny. The meeting was supported by The calcite is an example of a Daresbury Laboratory and the single A4 page with the planar CLRC Centre for Molecular net of the solid, a 3D shaded Structure and Dynamics. view of it, some ‘wire’ diagrams and some of the symmetry axes Dave Allan illustrated with the standard symbols. Please look at it and let me have your comments, and Completed base with rhombic dodecahedra suggestions as to what other ‘crystals’ your students would like. The only the Platonic solid A new polyhedral model which fills space is the cube, kit from Astro-logix others can fill space if you use more than one of them. Many Astro-logix Design viruses are icosahedral in shape, 32 Elmore Road, Horfield, Bristol, so making an icosahedron may BS7 9SD be a useful exercise for students of biological structure. I hope to tel: +44 (0)117 9046768 make more spacefilling email: [email protected] polyhedra soon. website: http://www.astro-logix.net

This supplier markets a set of plastic tubes which can be connected together with a variety of ‘hubs’ to make

23 Education News March 2002

Brief instructions are given for undergraduate should be able to making each of the Platonic afford a set and use it to solids, it is probably a good idea appreciate 3D structures. to make those first to find out Teachers who want to make the problems. My model cube particular polyhedra can ask for a was not rigid and tended to go quotation for larger kits suitable out of square alignment. The for the whole class. Every college octahedron was better and it can bookstore should stock these kits be constructed inside a cube to help undergraduates which may help some doubting understand structures better. Fig. 2 students to believe that the cube and octahedron have the same symmetries. It is not easy to bend New products from the polyhedra, much like the the arms of all the hubs to the 2002 catalogue from Cochrane model kits. I tested the correct angle; my rhombic ‘Solar System’ kit (price £7.99) Tarquin Publications dodecahedron had the right which has 130 parts: 70 40mm topology but non-planar sides! long tubes, and 20 each of 3,4 Tarquin Publications My attempt to construct quartz is and 5 way connecting hubs. The Stradbroke, Diss, Norfolk, IP21 5JP shown in Fig. 2, it is made from hubs have a hollow underneath tel: +44 (0)1379 384 218 tetrahedra linked at their the centre and a small knob on email: orders@tarquin- corners; with more pieces and a the top, so that polyhedra can be books.demon.co.uk lot of patience one might be able built inside one another or website http://www.tarquin- to model zeolites. connected at their vertices. These books.demon.co.uk components are all the same The instructions are only colour, a milky white; they will The latest catalogue, Tarquin concerned with how to make a glow in the dark for a short Mathematics 2002, has new particular model, they lack any while after they have been in resources. They are now agents references to the mathematical light for some time. The supplier for the ‘Polydron’ kits of fixed theory of polyhedra, which are says that tubes in other colours, a sized solid plastic polygons, treated as artistic creations with cutting tool and 6 way (triangles, squares, pentagons no indication of where polyhedra connectors will be available soon. and hexagons) which can occur in the natural world. The The hubs are not rigid, their arms snapped together to make 3D coloured A4 page of the may be bent which allows solids. The polygons have the documentation shows the flexible model building, but I can same length of side so that you possibilities of making larger see that they may become weak can make polyhedra with them coloured polyhedra using with constant use and then snap from more than one type of differing lengths of tube and off. Triangles are made easily, polygon. A newer product, combining more than one kit. but polygons with more sides ‘Frameworks’, consists of The supplier invites any user who tend to become twisted. polygons made with just plastic makes a polyhedron not shown edges; they are compatible with on their website to enter it in The documentation consists of 2 the solid shapes and can be used their competition by sending an double sided A4 pages. You to make ‘see through’ polyhedra. image to the website together should read the one printed in The price depends on the size of with instructions on how to black and white first, it has kit you want; you can order from make it. instructions for assembling the the website. models, including how to This kit is not recommended for connect and disconnect two They have just started to sell children under 6 because of the hubs, with a caution to be gentle wooden manipulative puzzles, smallish parts. However, it is when pulling models apart one of which can be used to sufficiently cheap that any otherwise the hubs may break. illustrate the packing of spheres;

24 Education News March 2002

20 polished wooden balls are Crystal Growing in new experience for the children, stuck together in 4 pieces, the Primary Schools with jewel-like crystals puzzle is to assemble them into a appearing before their eyes in pyramid on the triangular This international project, with the initial saturated solution, wooden base. Price £7.50. A set which the BCA Council have and their competition crystal of small polyhedra dice are enthusiastically agreed to be growing week by week. cheaper; for £1.80 you can buy a involved, was also featured at set of the 5 Platonic solids and a the European Crystallographic Participating schools were then 10 sided double pyramid. Meeting in Nancy last year. The invited to attend the final of following is an account of a the crystal growing competition They have reprinted the ‘Altair project in Edinburgh, sponsored which was held at the Science Designs’ colouring pads which by the Royal Society of Campus of The University of can be used to teach symmetry Chemistry. Edinburgh. Not only had the and have other books for schools been growing crystals, teaching tessellations For all those budding Harry many pupils who participated in Potters and Hermione Graingers the crystal growing produced Personally I liked the set of five out there, the crystal growing wonderful art-work and A5 sized books by Robert Field competition run by the Royal projects around the theme of (price £2.95 each) ‘Geometric Society of Chemistry (RSC) Local crystals. The pupils arrived Patterns from:’, Roman Mosaics, Section for RSC Chemistry Week together with a teacher or Churches and Cathedrals, Tiles in November 2001 was just the classroom helper, and set up and Brickwork, Islamic Art and ticket! Never mind those magic their displays of art-work and Architecture and Patchwork potions or spells which go awry; their crystals. Quilts. They all have photographs growing crystals is a great way and diagrams which could make of introducing pupils to Some schools had chosen to useful illustrations for student chemistry with magical results. display their competition crystal projects to decide on the in imaginative and exciting symmetry of the object shown Primary school pupils all over ways. We had a crystal in a and help students to realise that Edinburgh, the Lothians, the volcanic setting complete with symmetrical objects are all Borders and Fife were invited to dinosaurs, crystal in a manger as around them. participate in a Crystal Growing the guiding star at Christmas, competition, Every primary and crystals displayed like fine I will try to bring examples of the school which elected to jewels. items described in this article to participate was sent a crystal the Annual meeting in growing pack which consisted The excitement mounted as the Nottingham for your inspection, of samples of aluminium judges (two Members of the come and try out them out for potassium sulphate, and Scottish Parliament and our yourselves at my poster. instructions on growing the own Dr R. O. Gould) carefully crystals. In schools all over the examined the crystals and I hope to make this page a region, saturated solutions were awarded points for clarity, regular item of the newsletter; prepared and pupils waited in shape and size. Meanwhile the this news will also accumulate on anticipation for the solutions to pupils were kept amused by the BCA Website. Please send evaporate and a selection of magical looking potions educational news items to me, crystals to form. They selected consisting of dry-ice in water. preferably by email to the best crystal and suspended Copious quantities of juice, [email protected] it in a saturated solution, biscuits and crisps helped as carefully monitoring the well. The Department of Kate Crennell temperature and checking the Chemistry had produced our progress of the growth of the own display of crystals collected crystal. This was a completely in the department by Arnold

25 Education News CCP4 Study Weekend

Beevers. One of these CCP4 Study Weekend - ring concepts to be employed specimens, a large reddish- High Throughput during the construction of orange group of potassium Structure Determination Diamond in Oxford. The new dichromate crystals bears a synchrotron will have a stunning resemblance to the circumference of 560 m and will The CCP4 study weekend (4-5 Philosopher’s Stone in Harry operate at 3 GeV and 300 mA January 2002, York), organised Potter –a fact which was not with a minimum beam lifetime by Robert Esnouf (Oxford), David lost on the children who had of 10 h. The first 7 stations (3 for Stuart (Oxford) and Keith Wilson read the books or the press who protein crystallography) are (York), focussed upon the had come to take photographs planned to be ready for users by emerging and somewhat and cover the event. September 2006. Four new controversial topic of "High stations are going to be built in Throughput Structure The winning schools were each subsequent year up to up a Determination". This popular Cramond Primary, Abbeyhill and total number of 21. annual event attracted nearly Macmerry who received prizes 500 participants from the UK and of cheques totalling £400 to buy The second session was geared other European countries as well equipment for school. The level towards achieving high as the USA, South America and of enthusiasm shown by the throughput through the use of Asia. teachers and pupils who and optimal participated was an inspiration target selection. Malcolm Weir, Tom Terwillinger (Los Alamos) to all of the staff and students who recently moved from GSK to opened the first session of the from the Department of Inpharmatica (UK), described the meeting with a provocative talk Chemistry who participated in drug design process and his entitled "Structural genomics: the event. perception of the bottleneck - foundation for the future of obtaining integrated and biology?" He is one of the nine Elizabeth Stevenson interpreted information. members of the NIH supported Inpharmatica have developed a TB Structural Genomics bioinformatics platform to Consortium. In Mycobacterium address this issue. PharmaCarta is (the principal highly focussed on structure and causative agent of TB) there are consists of three applications - about 4000 structural genes, of Biopendium, Chematica, and a which the consortium has already chemical structures database. We purified 156 proteins, crystallized learned that selection = 40 and solved the structures of validation x "druggability." 22. He described methods for (Cambridge) improving protein solubility explained how the SUPERFAMILY Mary Mulligan MSP, Fiona Hyslop MSP using directed evolution in and the Editor with the winning crystal web server (http://supfam.org) combination with green growers from Cramond Primary School, can assign about half of all new Edinburgh. fluorescent protein fusions. In structures to existing addition, he briefly described the superfamilies. SUPERFAMILY recent developments in the relies on profile-based Hidden SOLVE/RESOLVE software Markov models of all proteins of packages used for automated known structure, and uses SCOP. structure solution and density Assignment to a structural class modification based on maximum might also allow functional likelihood techniques. Gerhard implications. Joe Peden provided Materlik (Chief Executive of a strong pitch for the use of Diamond) described the basics of Laboratory Information accelerator light source and Management Systems (LIMS), synchrotron radiation storage

26 CCP4 Study Weekend March 2002

particularly those installed by his GenomiX (now 130 employees) in Cohen and Boyer in the 1970’s to Manchester-based company San Diego. The software tracks currently employed expression Thermo LabSystems. Traceability highly-automated experiments systems for utilising bacteria, is an important concept for any from the cloning stages through yeast and eukaryotic hosts. LIMS - untraceable data are protein expression and Particular attention was paid to worthless. LIMS are more than purification, crystallisation, data the use of fusion tags (e.g., His, just streamlining, e.g., the use of collection, structure solution and FLAG, GFP, GST) for high information loops, where gained annotation, and "publishing" in throughput knowledge is used to redesign the SGX VirtualJournal. The expression/purification as well as earlier experiments, is likelihood of obtaining soluble the advantages and pitfalls of fundamental to a good system. protein is raised to 80% by rapid recombination systems. The Pedro Alzari from the Pasteur varying gene and genome for potential use of the Roche in Institute in Paris described the every target. Membrane-bound vitro expression system may also optimisation of 3D structural targets are being examined using prove advantageous in future technologies, following target automated detergent screens. high throughput efforts. Fergal Hill (Avidis) discussed the optimization of approaches using "evolved" mutant Escherichia coli hosts selected for their ability to overproduce high levels of globular and membrane proteins. The use of such systems is making challenging projects as production of human G-protein coupled receptors tractable, particularly when combined with CCP4 participants at work ...and at play new refolding technologies such as the chaperone-dependent selection in the structural Crystallisation robots, including refolding chromatography genomics work on TB, as "more robotics for storage/retrieval developed from Alan Fersht’s of a dream". At this stage, the (RoboStore) and image capture laboratory in Cambridge. Lajos concern is target selection, for (Robovision) allow examination Nyársik from the Berlin Protein which a number of approaches of 1000 plates a day. A new Structure Factory summarised the are under consideration - beam line on APS (the SGX CAT) technical developments choosing validated drug targets; is now operational. Eric stressed associated with one of the 17 genomic analyses (to identify that the key to automation is subprojects which is specifically abundant proteins); functional understanding the process. devoted to high throughput analyses; proteomics; and Develop the process first, then protein crystallization. The Berlin comparative genomics automate. laboratory has opted for a (comparison to other format using 96-well plates with mycobacteria). This project is part The final session of the first day the vapour diffusion method. of a collaboration involving the concluded with a number of talks Efforts in automation have Pasteur Institute, the ESRF, covering techniques which included a multichannel- Grenoble, a European initiative underpin or complement pipetting robot for drop X-TB, and the USA TB consortium traditional crystallographic preparation and a detection described by Tom Terwilliger in approaches. Ian Jones (Reading) system for identification of the first talk of the day. Eric de la opened the session with an crystals. Although it is clear that Fortelle gave an impressive overview of the development human intervention is still an description of the LIMS that is recombinant protein expression, important element for success, it operational at Structural from the seminal experiments of is difficult to imagine

27 CCP4 Study Weekend March 2002

undertaking the enormous scale developing an integrated system and processed into shapes that of trials described without which can cope with everything can be further analysed. Martin modern robotics. Iain Campbell from dispensing nanovolumes of Walsh (ESRF-UK) stepped in at (Oxford) sought to educate the material, to crystal detection and the last moment to review audience about the data collection. Innovation in this advances in data collection complementary role that NMR area includes the use of automation in the USA. He can play in the high-throughput electrospray for production of showed the robotic devices for structure determination arena. tiny droplets, CCD cameras for mounting and de-mounting He opened with a description of detection and microfocus prefrozen crystals on a the RIKEN facility in Japan which synchrotron beamlines for goniometer that have been houses the largest expanding efficient data collection. He developed at ALS, SSRL, APS, and collection of high-field NMR completed his talk with a by MSC/Rigaku. He also described machines in the world for description of the potential the BLU-ICE integrated software structural genomics studies. He advantages of using electrons developed at SSRL, and how the then provided an excellent rather than X-rays as a method APS had integrated data description of the information for obtaining diffraction pattern processing software with one can obtain using NMR, of nanocrystals. His progress in mounting to automate data including emerging methods this area may indeed prove collection. In addition, methods such as residual dipolar coupling fruitful given his obvious for automatic centering of measurements which can yield determination to make this crystals are still being developed. improved relative orientation approach succeed. Andy Thompson (EMBL/ESRF) information. He also pointed out told us about the developments that NMR shared the same Those who could not manage the in beamline automation at ESRF, bottleneck in expression as 9:00 start on Saturday missed an helped by the development of crystallography but that technical interesting session entitled the micro-focus beam-line. He difficulties in construction of "Crystallisation / Data described the automatic beam high-field NMR machines would Collection". The first speaker was optimising system and the still limit the size of proteins that Glen Spraggon from GNF, who development of a crystal- can be solved using this method addressed the problem of what mounting robot. The fully in the forseeable future. He also to do with the hundreds or automated EH3 was previewed described how NMR can be used thousands of crystallisation along with the PX–web data to increase the coverage of experiments that a robotic collection and processing "fold-space" through the system could produce. He integration. The use of a Linux determination of identifiable described a system that scans a farm allowed the handling of the families or domains produced, in 96-well plate in 60 seconds, and large amounts of data produced. some cases from dissection of showed how the system would Andrew Leslie (Cambridge) larger proteins containing try to detect crystals. The system reviewed the needs of an "expert multiple folding modules. The then needs to be able to analyse system" to allow the whole day concluded with a very the results. He showed a scoring process to be reduced (for the interesting talk from Jan-Pieter method that could be fed into a user) to pressing a single button. Abrahams entitled "Electron neural net. The database He described the procedures and crystallography of very small required to manage the data was checks a real expert would crystals." He provided a also discussed. Julie Wilson (York perform and how these can be convincing case for the use of University) followed by showing built into a system where the small ordered crystals in rapid us how the techniques for user sets the acceptance structure determination which he automatically detecting crystals parameters. This system could be termed "nanocrystallography". work, describing the methods used (for example) to choose the However, he also gave a clear and practice of edge detection best crystal from a set and then account of the technical with gradients, and how these collect the data and process it. difficulties associated with edges can be classified, grouped The expert system would be in

28 CCP4 Study Weekend March 2002

overall control, but needs to be several steps, automatic that need to be addressed in interfaced to the various beam checking, for example of order to automate the line control modules, etc. The consistent indexing of data sets, refinement procedure. These session showed that we will soon and making it easy to install include decisions based on the be taking (or sending) our external software packages such quality of the X-ray data and the crystals to the synchrotron in as SHELX and Arp/Warp. Data stage (early or late) of the steel blocks in the transport harvesting will become refinement. REFMAC could also Dewar, probably with bar-codes. increasingly important in high play a role in automatically throughput applications, and is validating a molecular Zbigniew Dauter started the already present in many CCP4 replacement solution. The use of following session on phasing and programs. A collaboration with both electron density and co- co-ordinated software EBI will allow these files to be ordinates as part of the model developments with a talk uploaded automatically when was envisaged, and improved entitled "A one-and-a-half depositing a structure to the methods of describing the wavelength approach to PDB. Yao Jia-Xing described the stereochemistry of ligands have structure determination". The program ACORN, which allows already been implemented. unusual title was derived from ab-initio structure determination Future improvements include the fact that it is often possible of proteins for which atomic automatic weighting of the X-ray to solve a structure from single resolution data is available. The terms, faster estimation of non- wavelength anomalous program can determine the diagonal terms of the 2nd dispersion (SAD) data, and in structure starting with less than derivative matrix, a full favourable cases this can be done 5% of the total scattering, for treatment of models comprising before data collection of the example a single sulfur or both co-ordinates and electron second wavelength has been selenium atom, a piece of an a- density and a continuation of the completed, leaving the user with helix or a small structural motif work on the ligand dictionary. one-and-a-half data sets (of derived from a homologous Paul Adams concluded the which only one is used). structure. Initial phases session with a description of the Successful examples using the generated from ACORN-MR are PHENIX software initiative, which anomalous signal from Se and Br refined using a dynamic density is dedicated to providing a were described, and the basis for modification procedure. The crystallographic software the success of the method was structure of lysozyme could be package using modern explained with Harker diagrams. determined from the positions of algorithms and taking advantage Martyn Winn then outlined 2 sulfur atoms or even from of the latest computer science ongoing developments in the random starting atoms. ACORN techniques. The package will CCP4 program package. Some of has been successful in several allow automated structure these, notably the new core cases where other methods could solution while retaining the libraries, will be mainly invisible locate the heavy atoms (sulfur) possibility of user input and to the user but will facilitate but were not able to solve the control, with the ultimate maintaining the package as well structure. It can also be used to objective of being able to extend as simplifying the task of solve a heavy atom substructure current automatic techniques to automating the process of at significantly lower resolution medium or low resolution (~3Å). structure determination. There is (e.g., 2.2 Å) and future Maximum likelihood algorithms active development of five developments are aimed at will be used extensively. The programs (MOSFLM, ACORN, allowing full structure collaboration currently involves REFMAC, MOLREP and PHASER) determination using 1.5 to 2.0-Å four groups, Randy Read which will improve the individual resolution data. Garib (molecular replacement), Tom steps in determining structures. Murshudov talked about recent Terwilliger (density The popular CCP4 GUI is being advances in the REFMAC modification), Tom Loerger and enhanced to provide further maximum likelihood refinement Jim Sacchettini (automated automation of tasks involving program, and highlighted issues model building) and Paul Adams

29 CCP4 Study Weekend Chatt Lecture 2002

(simulated annealing). A series of wrong. There then followed The Chatt Lecture 2002 strategies will form the "glue" three short summaries. Gerard between individual steps, each Bricogne avoided controversy The second Chatt lecture was comprising a network of tasks and instead plugged AutoSHARP presented by Professor Tom where the path through the (http://www.globalphasing.com). Blundell (Cambridge) on January network is determined by the Zbyszek Otwinowski gave an 25th at the John Innes Centre in outcome of the previous task. A optimistic view of structural Norwich. Professor Ray Dixon preliminary version should be genomics (at least this was the (JIC) welcomed the audience of available within the next year. opinion of several interventions just over 280, and thanked the from the floor). Colin Nave BCA for sponsoring the event. The last session was devoted to reminded us that there are The lecture is held in honour of molecular graphics and reminded cultural changes on the way in Joe Chatt, who was Director of people that however fast you are macromolecular crystallography; the Nitrogen Fixation Unit from solving the structures at some you may be worried by this or its foundation in 1962 until 1980. point human viewing and excited by it but it will happen. Professor Chatt's wife Ethel and thinking about the structure is their daughter Mrs Elizabeth required. The first presentation Aside from the aforementioned Simms were present for the was by Dusan Turk who talks, the meeting dinner on the occasion. presented improvements to his Friday night was again held at MAIN (http://www- York Racecourse which provided bmb.ijs.si/doc/) program for a well received meal, Yorkshire automatic building of maps even bitter, and a "timeless" disco at moderate resolution. Liz which proved to be attract a Potterton then presented the wide range of meeting attendees plans for the CCP4 viewer and including numerous members of demonstrated it in its current the BSG committee. In addition, rasmol-like state, which looked the overall success of the nice. The new look CCP4 as an meeting also owes much to the From left to right: Mrs Elizabeth Simms, integrated object orientated hard work of the CCP4 Professor Sir Tom Blundell FRS, Professor Ray Dixon and Mrs Ethel Chatt. open source collaborative administrative assistant Maeri package is certainly an exciting Howard Eales along with Pat prospect. Let's hope that Linux Broadhurst, Alison Mutch and In his talk entitled "The post hardware stereo on a range of Sue Waller on the genomic challenge: from cards is a priority for the viewer. Registration/Help Desk. sequence, to structure, to The last formal talk was by function and therapeutic Alwyn Jones In conclusion, the CCP4 Study intervention", Tom Blundell (http://xray.bmc.uu.se/~alwyn/). Weekend 2002 left little doubt presented the that the The centre piece was the latest that crystallography is central to process of analysis of sequence to bells and whistles on O, to aid high-throughput structure structure to function can be the crystallographer in building determination; however, the automated by using homology structures more rapidly rather volume of the data that such modelling to trace evolutionary than automating the process. On worldwide efforts in this area relationships between protein the subject of whistles, his EDS will yield is daunting and molecules. However, analysis of server allows anybody to look at downstream analysis may prove published genome data shows the dodgy fits of coordinates to to be the "real bottleneck" in that around 30% of protein maps where the structure factors the future. sequences bear little or no are deposited. More worryingly relationship to others. he told us how few structure Biological Structure Group factors were deposited and that Committee Within a protein family, there is a significant portion of these are coordinated by Katy Brown a strong core similarity, and this

30 Chatt Lecture 2002 March 2002

similarity can be used to provide involved in X-ray or NMR potential drugs found by virtual some information about the methods of structure solution in screening could be used to form function of related proteins. As a production line. It can be a cocktail solution for soaking relationships have been shown to targetted towards interesting protein crystals, and the resulting exist in small genomes, it is problems e.g. metabolic complexes analysed by X-ray reasonable to infer that many signalling or regulatory diffraction; any compound more are likely to exist in large pathways. So far, this approach bound preferentially could then genomes. has been used to good effect, be investigated further. The e.g. to determine the structures computational approach can pick While there are difficulties with of all four involved in up low affinity leads which can deriving structures from the pantothenate synthetase then be developed rapidly. sequence information, it may be pathway. Another use of this Secondly, the other chief possible to do the reverse, i.e. approach is to focus on particular advantage is to screen out start with a structure and gene products, e.g. determining compounds which are readily determine all possible sequences the functional organization of metabolized before they can act which will fit. The 3D structure the S. Cerivisiae genome by on the target. At present, about can be obtained from prediction systematic analysis of protein 50% of drugs are metabolised by or ab initio calculations, or from complexes. cytochrome P450, so pre- analytical determination via X- screening for P450 activity could ray or NMR. The search for Large complexes give high be useful for eliminating homologues can be performed signal:noise in their function. potential drugs with this by following divergent evolution Their formation is controlled problem. (by analysis of sequence) or by initially by weak binary determining if a protein is from a interactions, which give rise to Harry Powell known family (from its structure). multi-component complexes with large interaction surfaces. For In Cambridge, the first route can example, fibroblast growth be followed with the program factor (FGF) receptors form a FUGUE (see http://www- dimer of dimers, while cryst.bioc.cam.ac.uk) using simultaneously binding to environment-specific substitution heparin sulfate. Single matrices to search for in this protein are found in homologues and similarities in human bladder and cervix sequences; FUGUE does this with carcinomas, and another single the use of database searching gives rise to and alignment. craniosynostosis ( a facial deformity) and is implicated in In general, homology recognition the formation of webbed fingers performance by automated and toes. methods is not very reliable, but very occasionally, these methods Pre-clinical discovery for do give useful information with pharmaceutical and regard to the protein's function. agrochemical currently uses a A combination of methods random "hit - lead compound - allows relationships to be screening" approach, but X-ray determined between different structures can be used for families. "virtual screening", for example by using the CCDC program The second method involves the GOLD. This has two main automation of all the processes advantages; in the first place,

31 Meetings of Interest Meetings of Interest

Materials Physics Conference of the Meetings of Interest Institute of Physics, Brighton. Puzzle Corner [http://physics.iop.org/IOP/Confs/CMD19/] These announcements are May 15 - 17, 2002 necessarily brief, but further European Synchrotron Source European information may be obtained Conference, Bundeshaus, Bonn, from the website given. If you Germany have news of any meetings to [http://www.ess-europe.de]

add to list please send them to May 23 - June 2, 2002 the BCA Web Master From Genes to Drugs via [email protected] or Crystallography, Erice, Italy [http://www.geomin.unibo.it/orgv/erice/ to the Editor, [email protected]. A drugdesi.htm] much more comprehensive list is maintained by Simon Parsons May 23 - 26, 2002. ([email protected]) on the IUCR EPDIC-8 - 8th European Powder Diffraction Conference, Uppsala, website – http//www.iucr.ac.uk – Sweden The following is offered in an click on "Meetings" under "News [http://www.mkem.uu.se/epdic8] attempt to revive a small Online" on the service bar. entertainment item for this Simon would welcome comments May 25 - 30, 2002 ACA American Crystallographic magazine. Suggestions will be on and contributions to this list. Association Meeting, San Antonio, TX, most welcome of almost USA anything with a crystallographic March 18-22, 2002 [http://www.nexus.hwi.buffalo.edu/ACA Ice Focus Sessions at the 2002 March flavour. Word squares, /ACA-Annual/futuremeetings.html] American Physical Society Meeting, crosswords, cryptograms, spot- Indianapolis, IN, USA June 19 –21, 2002 the-difference or more literary [http://www.chem.northwestern.edu/~g 11th Annual Fibre Diffraction and Non things like finish-the-limerick are eigerf/index.html] Crystalline Diffraction Meeting, Keele all possibilities. A Book Token for University, Staffordshire. March 23-28, 2002 [http//www.ccp13.ac.uk] £10 will be offered for any 9th International Conference on the offering used. Crystallization of Biological June 23-27, 2002 Macromolecules, Jena, Germany, American Conference on Neutron [http://www.conventus.de/iccbm9/] Scattering, Knoxville, TN, USA , Many of you will have received a sponsored by the Neutron Christmas Card from what I had March 25 - 28, 2002 Scattering Society of America (NSSA) better call ‘a leading firm of BCA Annual Meeting, Nottingham and the Spallation Neutron Source High instrument manufacturers’ with University (Final details in this issue – Flux Isotope Reactor User Group (SHUG). see December 2001 issue as well) Deadline for abstract submission: March the attractive design shown 25, 2002 [http://www.sns.gov/acns] above. It looks crystalline but has April 2 - 4, 2002 the apparent amazing point Spring Meeting of the Materials June 24 - 26, 2002 Research Society, San Francisco, CA, USA Time-Resolved Chemistry: From group 8mm (C8v for Schoenflies [http://www.mrs.org/meetings/spring2002/] Structure to Function, Manchester. enthusiasts). The background [http://www.rsc.org/pdf/confs/faradisc/fa indicates that this crystalline April 3 - 5, 2002 ra122/pdf] aggregate might be a type of Biomolecular Interactions, Molecular Graphics and Modelling Society Annual snowflake. A book token of £10 July 14 - 19, 2002. International Conference in conjunction International Conference on the Physics is offered for the best with the British Biophysical Society, and Chemistry of Ice , Newfoundland, explanation of this illustration Bristol. Canada received by 19 April 2002. And, [http://www.chm.bris.ac.uk/enzyme/mg [http://www.housing.mun.ca/conf/pci/] ms/outline.html] as Algernon requests in The July 29 - August 2, 2002. Importance of Being Earnest, April 7 – 11, 2002 Denver X-ray Conference, Denver, USA “Pray make it improbable”. The 19th General Conference of the [http://www.dxicdd.com/02/] Condensed Matter Division of the The Editor European Physical Society and July 31 – August 2, 2002 CMMP 2002 : Condensed Matter and Exploring Modern Computational

32 Meetings of Interest Corporate Members

Chemistry , University of Nottingham. Organised in association with the Royal Society of Chemistry Theoretical Corporate Members Chemistry Group. [http://www.nottingham.ac.uk/chemistr Anachem Ltd International Centre for y/emc2] Diffraction Data Astex Technology August 4 - 6, 2002 Oxford Cryosystems Neutron and Synchrotron X-Ray Bede Scientific Instruments Ltd Scattering in Condensed-Matter Oxford Diffraction Research, Villingen, Switzerland Bruker/Nonius [http://www.psi.ch/sls/NSCmr2002] Philips Analytical Cambridge Crystallographic August 6 - 15, 2002 Data Centre Rigaku MSC IUCr XIX - XIX Congress and General Assembly of the International of Hampton Research Crystallography, Geneva, Switzerland [http://www.kenes.com/iucr/ also at http://www.unige.ch/crystal/ahdf/genev a02.html] BCA Corporate Membership August 25 - 29, 2002 SAS 2002, XII International Conference The BCA values its close ties with commercial companies involved on Small Angle Scattering, VENICE, Italy with crystallography. To enhance these contacts, the BCA is pleased with some satellite meetings at to announce that they are now offering Corporate Membership. ELETTRA in Trieste. [Contact: A.Benedetti, Dipartimento di Chimica Corporate Membership is available on an annual basis running from Fisica, Calle Larga S.Marta D.D. 2137, 1 January to 31 December and includes the following benefits: 30123 Venezia -ITALY [fax +39 041 257 8594, E-mail: [email protected], • Up to 10 free BCA memberships for your employees. http://www.isf.unian.it/isf/SAS/Home- SAS.htm] • A 10% discount on exhibition stands at the annual Spring September 1 – 6, 2002 Meeting. International Mineralogical Association (IMA2002), Edinburgh • Free insert in the annual Spring Meeting delegate bag. [http://www.minersoc.org/IMA2002] • Two free full registrations to the annual Spring Meeting. September 4 – 6, 2002 Synchrotron Radiation in Polymer • Ten complimentary copies of the quarterly BCA Newsletter. Science II, European Physical Society Conference on Macromolecular Physics, • Corporate Members will be listed in every BCA Newsletter and Sheffield. on the BCA Web Site with links to your corporate site. [http://www.polymercentre.org.uk/srps/]

September 8 – 10, 2002 The cost of this membership is £600.00 per annum British Association of Crystal Growth Annual Conference, Liverpool [http://www.bacg.newi.ac.uk/index.htm] To apply for Corporate Membership, or if you have any enquiries, please contact: September 15 – 18, 2002 15th International Symposium on Industrial Crystallisation, Sorrento, Italy BCA Administrative Office [http://www.aidic.it/ISIC15/index.html] Northern Networking Ltd 1 Tennant Avenue April 14 - 17, 2003 College Milton South BCA Annual Meeting, York University. East Kilbride Last day is Maundy Thursday G74 5NA

August 2005 Phone 01355 244966 XX Congress of the International Union Fax 01355 249959 of Crystallography, FLORENCE, Italy e-mail [email protected] [Carlo Mealli, email: [email protected]]

33 Obituary Max Perutz 1914 - 2002

Max Perutz died early in the determination of the atomic Max Perutz morning of February 6th from structures of oxy and deoxy cancer which developed during haemoglobin and the growth of 1914 - 2002 the last few months. the flourishing field of macromolecular crystallography. Max was the Chairman of the He was a gifted writer and MRC Laboratory at Cambridge lecturer who wrote many essays, from its opening in 1962 in the books and book reviews. He had present building until 1979 when a special talent for attracting and he continued as a "retired supporting other outstanding worker", publishing over 100 scientists whose work laid the papers and articles during his foundations of Molecular retirement. Until the Friday Biology, first in the MRC Unit for before Christmas he was active in Molecular Biology in the the lab almost every day, Cavendish and, later, on the Hills submitting his last paper just a Road site in the MRC Laboratory few days before then. This of Molecular Biology. He took paper, on the structure of the particular pleasure in talking glutamine repeats in with students and other young Huntington's Disease, is now in scientists about their work. The following note is based on press in PNAS. that written by Richard We shall miss him and long Henderson on the day Max died. Max will be remembered for his remember the splendid example A full obituary will be published pioneering work in protein he has set for us all. in the June issue of crystallography using X-ray Crystallography News. diffraction, which led to the Third International Workshop on Physical Characterization of Pharmaceutical SolidsSM June 9 - 14, SM -3 www.assainternational.com 2002 IWPCPS

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Find more information about the workshop, scheduled speakers and abstract submission as well as online registration at www.assainternational.com or contact us at [email protected]. Tel: +1-203-312-0682 or +1-610-942-0261; Fax: +1-203-312-0722 or +1-610-942-0983 *Topics and lectures subject to change. International Centre for Diffraction Data 1941—Sixty Years—2001 Serving the Scientific Community

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