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BCA Spring Meeting
2003
University of York Tuesday 15 March to Thursday 17 April 2003 |
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BCA Spring Meeting
2003
University of York Tuesday 15 March to Thursday 17 April 2003 |
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(Last updated 14 April 2003)
Introduction
The scientific sessions for the 2003 BCA Meeting will continue last year's emphasis on "hot-topics" in the field of crystallography. The programme will cover a large range of interesting sessions including High Through-put, Databases and Data Mining, which is the topic of the 3 hour plenary session and two 4.5 hour parallel sessions, which should be of interest to all groups. These sessions will form the basis for the 2003 BCA Review Symposium issue of Crystallography Reviews. Crystallography is very important in the advancement of technology (e.g. in the area of magnetic, optical, semiconductor materials) and there is a 3 hour session on Crystallography for Technology this year. To probe materials deep into the bulk there are advantages in using High Energy Diffraction and 3 hours are devoted to this subject. Crystallography has always been concerned with the molecular structure and when a good single crystal cannot be grown powder diffraction is the only feasible method, so again in York we will have sessions on Structure Solution from Powders (3h) and a Discussion on the Rietveld Method (1h). Quantitative Phase Analysis is a very important tool for industry, e.g. for the analysis of cement and metal ores, and there are 6 hours covering this subject. We have sessions on the complexities of modeling and interpreting data from structures with more than one independent formula unit Structures with Z'>1 (1.5h) and the advances in the use of Synchrotron Radiation (1.5h) for structure determination.
At York there is a Max Perutz Memorial Lecture to be given by Venki Ramakrishnan and also the long established prize lectures. As usual we are also running workshops at this conference with more interactive presentations on Introduction to Powder Diffraction (1.75h) and a series on Phase Identification (4h). There are also workshops on the CCP4 (1.5h) and the CRYSTALS (3h) software. Special Interest Groups (SIGs) are an important part of the BCA activities and the new DIAMOND SIG (0.75h) is becoming established along with the Education SIG (0.75h). The posters, as always, are an important part of the BCA conference and as usual to give greater coverage we will be running the popular Oral Poster session and in the evening you can scrutinize the Posters (3h) with a glass of wine in your hand!
Much of the activity in the world of crystallography is covered by this conference and with its new condensed format this is an event you should not miss!
An overview of the scientific program is given in the timetable.
Plenary Session: High Throughput, Databases and Data Mining
Tuesday 15 April, 11:00 - 12:30 & 13:30 - 15:00
Chair: Paul Fewster (PANalytical)
The conference is opened with the plenary session and there are four speakers covering aspects of "High Throughput, Databases and Data Mining".
Crystallography has moved a long way from its early days of lengthy structure solutions and database searching with books, etc. Now all crystallographic activities benefit from rapid computer searching and fast data collection and this has lead to quite different ways of working and of course the automation of the growth and selection of crystals. Rapid data collection methods eventually create vast databases of structures that can benefit drug design, for example, by rapid search for structural analogues. The databases and extracting the right data (data mining) has now become a very important topic. The identification of structural phases by X-ray diffraction has long been an important tool and building quality databases is an essential part. This session will cover aspects of rapid data collection and handling large quantities of data, the use of databases and the use of new synchrotron diffraction methods capable of simultaneously monitoring multiple grains within a single bulk sample as a function of time, temperature and 3 dimensional space.
Detailed Programme
11:02 Henning Poulson (Risoe) - 3DXRD: Grain Maps, Grain Dynamics and Grain Refinement
11:45 (Short Break)
11:47 Mike Hursthouse (Southampton) - High Throughput Chemical Crystallography: Meeting and Greeting the Combichem Challenge
12:30 (Lunch Break)
13:30 John Faber (ICDD) - ICDD's New PDF-4 Databases: Search Indexes, Full Pattern Analyses, and Data Mining
14:14 (Short Break)
14:16 Christian Cambillua (CNRS Marseille) Structural Genomics in a Medium Sized Laboratory
Parallel Session: Introduction to Powder Diffraction
Tuesday 15 April, 16:05 - 17:45
Organisers: Judith Shackleton (Manchester) and Dave Taylor
Powder Diffraction is widely used for identifying phases of polycrystalline materials and is a widely used technique in many industries and academe. This session introduces the Phase Identification Workshop by explaining some of the fundamentals of the technique so that those who are not fully versed in the method, will gain the necessary background to get maximum benefit from the Wednesday sessions.
Plenary Session: Education SIG
Tuesday 15 April, 17:00 - 17:45
Chair: Kate Crennell
This session will report the results of the BCA survey on UK Undergraduate Courses in Crystallography, it will include all questionnaires returned by February 2003. Send in yours now! There is a form on the BCA website if you have mislaid yours. Find it at:
This year everyone is encouraged to submit a POSTER ON EDUCATION.
I will also show new BCA educational web pages, and as usual have a general discussion, so bring along your ideas of what the BCA should be doing to improve crystallographic education.
Parallel Session: High Throughput, Databases and Data Mining in Chemistry, Biology, and Industry
Wednesday 16 April, 8:30 - 10:00 and 10:30 - 12:00 and 13:00 - 14:30
Organisers: Gideon Davies, Sandy Blake (Nottingham) and Dave Taylor
The three plus three parallel sessions continue the main plenary theme of this year's meeting. Details of the various parallel sessions are given below:
Detailed Programme
Parallel Session : High Throughput, Databases and Data Mining in Biology and Chemistry
09:00 Marek Brzozowski (York) - Low-Cost Alternatives for Nano-Crystallisations
09:30 Horst Puschmanns (Durham) - DIMAS: Seamless Crystallography from Sample Submission to Archiving of Results
Parallel Session: High Throughput, Databases and Data Mining in Chemistry and Industry Chair: Sandy Blake (University of Nottingham)
11:00 Richard Storey (Pfizer) - Automation of Solid Form Screening Procedures for the Pharmaceutical Industry and How to Avoid the Bottlenecks
11:30 Mariette Hellenbrandt (FIZ Karlsruhe) - The Inorganic Crystal Structure Database (ICSD) - Present and Future
Parallel Session: High Throughput, Databases and Data Mining in Biology
11:00 Herman van Tilbeurgh (Paris) - The Yeast Structural Genomics Project
11:30 Tom Oldfield (EBI) - Data Mining Approaches and Successes
Parallel Session: Phasing and Building a Model and Data Managing in Biology Chair: John Helliwell (Manchester)
14:05 George Sheldrick (Göttingen) - Some Innovations for High-Throughput SAD and MAD Phasing
14:40 Elaine Westwick (Astex) - Managing Experimental Data in Structure-Based Drug Discovery
Parallel Session: High Throughput, Databases and Data Mining in Chemistry Chair: Michalele Hardy (Leeds)
13:30 Steph Harris (Bristol) - Structural Knowledge Base Development for Metal Complexes
14:00 Iain Oswald (Edinburgh) - Rationalising Co-crystal Formation through Data Mining
Parallel Session: High Energy Diffraction
Wednesday 16 April, 8:30 - 10:00 & 10:30 - 12:00
Chair: Steve Collins (Daresbury Lab)
The high-energy diffraction session organised by the PCG will develop the themes in Henning Poulsen's plenary presentation by showcasing different uses to which high energy X-ray sources can be applied. These will range from in-situ studies of chemical reactions to probing engineering materials.
Detailed Programme
09:15 Veijo Honkimaki (ESRF) - High-Energy Diffraction at the ESRF
10:00 (Coffee and Exhibition)
10:30 Paul Barnes (Birkbeck) - Use of Medium High-Energy Dispersive Diffraction for In-Situ Studies in Materials Science
11:15 Peter Hatton (Durham) - T.B.A.
Parallel Session: Phase Identification Principles, Practice, and Workshop with PCs
Wednesday 16 April, 08:30 - 10:00 and 13:00 - 14:30 and 15:30 - 16:30
Organisers: Judith Shackleton (Manchester) and Dave Taylor
This modular workshop, which follows on from the Introduction to Powder Diffraction session, has emphasis placed on the practical use of powder diffraction phase identification. The modules are linked to give a good grounding in best practice for phase identification and are suitable for both novice and experienced practitioners. You can choose to attend any of the modules that fit into your meeting schedule. For those who attend all the sessions an optional certificate of attendance is available for your professional development file.
The purpose of this workshop is to build proficiency in the interpretation of experimental powder data, especially in the application of the Powder Diffraction File (PDF) and new relational databases. On the type of information the database contains: its history; the way this information is organised; how data may be retrieved and interpreted; how to collect experimental data; how interpretation is affected by accuracy of experimental data; how to detect and understand common instrumental and specimen induced errors; how new relational databases extend search options. Hands-on work sessions will allow you to become familiar with the application of both printed and computer media to phase identification.
Parallel Session: PCG and CCG Prize Lectures
Wednesday 16 April, 15:30 - 16:30
Chairs: Pamela Thomas and Paul Raithby
This session sees the presentation of the PANalytical Prize and the CCDC / CCG Prize, both for outstanding young crystallographers. The award presentations are followed by the Prize lectures.
Detailed Programme
16:00 The CCDC / CCG Prize for Younger Scientists:
Parallel Session: Neutron Diffraction in Biology
Wednesday 16 April, 15:30 - 16:00
Chair: Victor Lamzin (EMBL Hamburg)
This sessions discusses the impact of neutron diffraction in the field of protein crystallography.
Detailed Programme
16:00 Jon Cooper (Southampton) - A Neutron Laue Study of Endothiapepsin: Implications for the Aspartic Proteinase Mechanism
Parallel Session: Crystallography for Technology
Thursday 17 April, 8:30 - 10:00 and 10:30 - 12:00
Chair: Pamela Thomas (Warwick)
The science and methods of crystallography are widely applied across disciplines for the investigation of materials with technological applications, both potential and realized. Our aim is to demonstrate the widespread and continuing importance of crystallography and its methods to current materials research through a varied programme of talks, which are intended to be accessible and interesting to the wider audience of the BCA. This session brings together in the programme a number of expert speakers who are united by their use of diffraction and scattering methods to address problems in the physics and chemistry of technologically important materials.
Detailed Programme
09:00 Petra Pernot (ESRF) - Periodically Poled Non-Linear Optical Materials Investigated by New X-ray Imaging Methods
09:30 Stephen Lee (St Andrews) - Scattering Studies of Magnetic Media
10:00 (Coffee & Exhibition Break)
10:30 Tricia Kidd (PANalytical) - Crystallographic Studies of Semiconductor Thin Films
11:15 Don Paul (Warwick) - Neutron Diffraction from the Vortex Lattice in Type II Superconductors
Parallel Session: Structures with Z' > 1
Thursday 17 April, 8:30 - 10:00
Organiser: Sandy Blake
"Structures having more than one independent formula unit are interesting because they are unusual; only 8% of the structures in the CSD have Z'>1 and fewer than 1% have Z'>2. In some Z'>1 structures the pseudosymmetry is so strong that the structures are best described as modulated; in others the molecules have such different orientations and/or conformations that an analogy can be made with co-crystals. Because Z'>1 structures are exceptional they can provide new insights into crystal packing. They also present interesting technical problems. As a group these structures are wonderful and informative puzzles that too often remain unpublished. Consideration of Z'>1 structures is timely because anecdotal evidence suggests they are more likely to be recognized when a CCD or image-plate detector are used." Professor Carolyn P. Brock, Department of Chemistry, University of Kentucky.
Detailed Programmme
09:00 Ton Spek (Utrecht) - Z' Structures from a Symmetry and Molecular Geometry Viewpoint
10:30 Richard Cooper (Oxford) - Z' > 1: just a nuisance, or something more interesting?
Parallel Session: CCP4 Workshop
Thursday 17 April, 8:30 - 10:00
Organiser: Gideon Davies
Software demonstration including recent developments and overview of CCP4 software.
Parallel Session: Synchrotron Radiation
Thursday 17 April, 10:30 - 12:00
Chair: Harry Powell (LMB, MRC)
Synchrotrons now have a large impact on what can be done in crystallography. This sessions covers some aspects of chemical crystallography currently being performed at synchrotron sources.
Detailed Programme
11:00 Tony Bell (Department of earth Sciences, University of Manchester) - Phase Transitions in Mercury Sulphides
11:30 Paul Raithby (Department of Chemistry, University of Bath) - The Final Frontier: Time Resolved Structural Chemistry
Parallel Session: Quantitative Phase Analysis
Thursday 17 April, 8:30 - 10:00 and 10:30 - 12:00, 13:30 - 15:00 and 15:30 - 17:00
Chairs : Chris Frampton (Southampton) and Jeremy Karl Cockcroft (Birkbeck)
Quantitative Phase Analysis is a very powerful X-ray diffraction analysis tool and is widely used in many industries from pharmaceuticals to cement. There is a range of methods from the comparison of peak intensities of different phases through to full profile fitting. Complexities of texture, micro-absorption and for some methods finding suitable pure phases for standards. This will lead on from the Phase Identification Workshop, i.e. now I know how to find what phases I have: what is proportion of each in my sample?
Detailed Programme
09:15 Chris Dallman - Quantitative Phase Analysis using Classical PXRD Methods
10:00 (Coffee and Exhibition)
10:30 Geoff Mitchell (Reading) - Quantitative Analysis with Amorphous Materials
11:00 Claire Anderton (GSK) - Quantitative Analysis by Spectroscopy
11:30 David Middleton (UMIST) - Quantitative Analysis by Solid State NMR
12:00 (Lunch)
13:30 Round Robin: Discussion of Inorganic Result
14:15 Round Robin: Discussion of Pharmaceutical Result
Plenary Session: DIAMOND SIG
Thursday 17 April, 12:00 - 12:45
Chair: Paul Raithby (Bath)
The meeting will provide an update on the development of beamlines that are of interest to the crystallographic community, and include a discussion of the lines that have been approved and of those that are currently under consideration. There will also be an overview of exciting new science that could be undertaken on DIAMOND that is not possible at the moment. There will also be a general open discussion on matters of interest.
Detailed Programme
12:05 Paul Raithby (Bath) - The Bid for a Single Crystal Beamline
12:20 Chick Wilson (RAL) - New, Exciting Science at Big Facilities
12:35 Open Discussion
Parallel Session: Structure Solution from Powders
Thursday 17 April, 13:30 - 15:00 and 15:30 - 17:00
Chair: John Evans (Durham) and Paul Raithby (Bath)
The ability to perform full structure solutions from powder diffraction data has perhaps been one of the most significant crystallographic advances of the past decade. Continuing advances in computational methodologies mean that structures of increasing complexity can be successfully tackled by powder methods. In this joint session between the CCG and the PCG the speakers will highlight how a variety of different approaches (simulated annealing, genetic algorithms, combined annealing and refinement) of different data (lab/synchrotron X-rays, time-of-flight and constant wavelength neutrons) can be used to target both molecular and extended systems of pharmaceutical and technological relevance.
Detailed Programme
14:20 Harriott Nowell (University of Cambridge) - Restrained Rietveld Refinement of Molecular Materials
14:40 Louise Male (University of Bath) - Powder and Single Crystal X-ray Diffraction Studies on Large Organometallic Species
15:00 (Tea Break)
15:30 Mary-Jayne Tremayne (Birmingham) - Replicate, Divide, Mutate, Survive: Evolving crystal structures from PXRD
16:15 Alastair Florence (Strathclyde) - Gaining Information at Low-T with Laboratory Capillary Data Collection
Parallel Session: CRYSTALS Workshop
Thursday 17 April, 13:30 - 15:00 and 15:30 - 17:00
Organiser: David Watkin (Oxford)
The CRYSTALS Workshops attached to previous BCA (and other) meetings have proved astonishingly popular. A similar workshop has been scheduled into the York meeting. It will include a brief presentation on new and changed features, followed by hands-on experience of the current release using up to 69 PCs available to us.