BCA Spring Meeting 2002

University of Nottingham

Monday 25 March to Thursday 28 March 2002

Full Scientific Program
(Ordered by Date and Time)

Introduction

The format of the scientific programme at this BCA Meeting will differ from previous years. The sessions are based on current "hot-topics" in the field of crystallography and cross the boundaries of the various groups of the BCA. Most sessions are therefore organised by several groups. There are also many parallel sessions to try and ensure that there are interesting sessions (hopefully with no conflicts) for all delegates throughout the conference.

There is one plenary and one parallel session on New Methods of Structure Solution and Phasing covering single crystal and polycrystalline analyses. There are also sessions on Rietveld Refinement and Polymorphism and Structural Changes, these are areas of great activity in industry and academia. "Hot-topics" in the biological field include DNA Recombination and Repair and the more general area of Protein Crystallography of Drugs and Disease and these both have three-hour sessions each. Detectors are of interest to us all and there is a session on this topic. Thin Films is a diverse area of activity and a very important technology requiring challenging methods in analysis and three hours are devoted to this topic. In addition, throughout the meeting there will be a series of workshops including Thin Film Analysis, Amorphous Materials, Powder Diffraction, Macromolecular Crystallisation, the CCP4 Program Suite and the CRYSTALS Software. Also there are prize lectures and special interests groups (SIGs) on Educational Matters and on the status of the DIAMOND Synchrotron Project.

The posters are also a critical part of this meeting bringing a great opportunity to discuss your latest work over a glass of wine. All poster exhibitors will have the opportunity to give a brief oral presentation and a chance to win one of the poster prizes. We hope that you will find this meeting a very fruitful and enjoyable scientific experience.

Plenary Session: New Methods in Structure Solution and Phasing

Monday 25 March, 14:00 - 15:30 & 16:00 - 17:30

Organiser: Paul Fewster

The conference is opened with the plenary session and there are four speakers covering aspects of "New Methods in Structure Solution and Phasing". The lectures will cover the latest in solving molecular structures from single crystals to polycrystalline materials. There will be four speakers:

Education SIG

Monday 25 March, 17:30 - 18:15

Organiser: Kate Crennell

I am planning another session on "Education" for the BCA meeting in Nottingham, and wondering what form it should take. What do you think? Are there any burning educational issues which you think the BCA is neglecting? Would you like to tell your fellow members about them in a short talk lasting between 5 and 10 minutes? If so, please send me a brief abstract, just a sentence or two, preferably by email ([email protected]), so that I can select some for presentation. I would be delighted to see any new teaching aids you find useful, diagrams for teaching symmetry, software new or old which your students can use, new molecular or crystal models, etc so that I can update the BCA list of educational resources.

I can tell you about BCA plans for an improved "educational website" aimed at showing children and the general public something of the excitement of crystallography or I can demonstrate the paper cut out "molecular models of the crystal classes" which I hope to have available from the BCA Website soon.

It has been suggested that since education affects all BCA Groups, there might be a Special Interest Group (SIG) for those members interested in education. We might have a regular article in "Crystallography News" on teaching topics, such as "Designing a Winning Poster", "How I teach the stereographic projection", "Helping students to use the International Tables", "Teaching crystallography to Toddlers". Is this a good idea? Do you want a SIG?

Your ideas are welcome. Come along to the session on Monday 25 March 2002 at 17.30 or catch me at any time during the meeting to tell me about them. I plan to submit a Poster on Education with a few of my ideas, but leave lots of space, so come to the Poster session with an A4 page of your ideas and help me make a better Poster. Should a section of the Posters be devoted to "Education"?

DNA Recombination and Repair

Tuesday 26 March, 09:00 - 10:30 & 11:00 - 12.30

Organiser: Peter Moody

This session on "DNA Damage, Recombination and Repair" will feature talks by:

plus one or two talks selected from the submitted abstracts.

Polymorphism and Structural Changes

Tuesday 26 March, 09:00 - 10:30 & 11:00 - 12.30 & 16:00 - 17:30

Organisers: Sandy Blake, Chris Frampton & Chick Wilson

The structural complexity of many molecular systems offers the possibility of many different crystal structures of a single compound. This property of polymorphism and the associated phenomenon of structural transformation means that the structural study of these compounds, and the understanding of the relationship between different forms, can be challenging. This session will reflect the importance of undertaking structural studies across multiple polymorphs or structural variants in providing a complete understanding of the behaviour of such materials. Comprehensive structural characterisation in this area also has significant benefits for polymorph prediction and computer modelling which work best when an existing polymorph is already well characterised crystallographically. This area has important implications, for example, in developing new pharmaceutical compounds. The session will also reflect on the fact that in developing our understanding of structure-property relationships and phase transformations from one crystal form to another, a broad range of physical characterisation techniques are required in addition to crystallographic methods.

Speakers (with provisional titles) will include:

IG Workshop: Introduction to Thin Films (Tutorial on Reflectometry)

Tuesday 26 March, 9:00 - 10:30

Organiser: Judith Shackleton

The tutorial is designed to give a basic introduction to the analysis of thin films. This method is often referred to as "Glancing Incidence X-Ray Analysis (GIXA)" or "Reflectometry". It is used to determine the thickness, roughness, density, etc. of layers, which are less than (about) a micron in thickness. Typical examples are layers deposited to form electronic devices and also optical coatings on glass.

The tutorial will be divided into three sessions: Firstly, Paul Fewster, (Philips), will introduce some of the physics behind reflectometry. Next, the practical aspects of aligning the sample, collecting and analysing the data will be discussed by Christoph Schug (IBM SSD Mainz, Germany). Finally, we will describe some practical examples.

This workshop is designed for the beginner as well as those who have some experience of the technique. There will be time to ask questions and to discuss any problems which you have encountered.

The Physical Crystallography Group have a session on "Thin Film Analysis" on Wednesday morning, when you will be able to test your new skills.

For further information, please contact: Judith Shackleton ([email protected]) at the Manchester Materials Science Centre (tel. 0161 200 3581).

IG Workshop: Powder Diffraction Surgery

Tuesday 26 March, 11:00 - 12:30

Panel Session: Chaired by J.K.Cockcroft

Following on from the highly successful workshop on sample preparation organised by Steve Norval at the BCA 2000 meeting at Heriot-Watt University, the Industrial Group of the BCA plans to hold a "Powder Diffraction Surgery", for which active audience participation is sought. So bring along all your old powder diffraction problems that have been tucked away for years in drawers and fire them at experts on the panel who will try to suggest some ideas for solving them! Subjects up for discussion will include theoretical concerns versus practical realities, software issues, do thermal ellipsoids mean anything?, best quantitative practice, and many more.

Detectors

Tuesday 26 March, 16:00 - 17:30

Organiser: Peter Moody

This session will bring us up to date with the latest development in detectors. Speakers will include Wasi Faruqi of LMB on Recent developments in Semiconductor Detectors - possible benefits for crystallography, George Fraser from Dept. of Physics and Astronomy at Leicester on what is new from outer space. We will also have experts from several of the detector companies telling us about their latest developments, including Jules Hendrix (Marresearch) on solid state detectors, the experience of CCDs in the home laboratory from Bruker-Nonius, and the latest from Oxford diffraction.

IG Workshop: An Introduction to Amorphous Materials

Tuesday 26 March, 16:00 - 17:30

Organiser: Dave Taylor

A Tutorial session in two parts:

Part I - by J. M. Parker, University of Sheffield.

For many purposes the diffuse X-ray scattering produced by a glassy phase is regarded as a nuisance when trying to obtain diffraction data from crystalline phases. However it does contain useful information about the structure and quantity of glassy phase present, although there are no diffraction pattern datafiles available to aid this process. In this tutorial session methods of measuring and interpreting the scattering from the glassy phase will be discussed and a number of case studies of applications of these techniques presented. Finally the application of neutron diffraction will be shown to provide additional valuable information, complementing the results obtainable using X-rays.

Part II - by G. R. Mitchell, University of Reading.

Many materials exhibit structures containing both crystalline and non-crystalline phases. A key characteristic of such semi-crystalline materials is the degree of crystallinity. We can easily distinguish between the scattering from the crystalline and amorphous regions of the sample by the sharpness of the diffraction peaks. In this tutorial session, quantitative methods of evaluating the crystalline and amorphous fractions of these samples from x-ray scattering data will be introduced and a number of examples which illustrate the methodology will be followed. The relationship between the level of crystallinity or fraction of amorphous material measured using x-ray scattering techniques and other physical techniques will be discussed.

For more information please contact the session organiser: Dave Taylor ([email protected] or tel. 01744 893108).

Formation of DIAMOND SIG

Tuesday 26 March, 17:30 - 18:15

Organiser: Paul Fewster

This is a forum to listen and discuss the new developments and future plans for the new UK synchrotron source due for commission in 2007. Professor Gerhard Materlik, Chief Executive of the Diamond Project, will present an overview of this project. This overview will give a clear vision of what the scientific community should expect from this important facility. It is also important that our community attend this session, since any concerns, worries or ideas leading to suggestions become progressively more difficult to incorporate as commission time approaches.

New Methods in Structure Solution and Phasing

Wednesday 27 March, 09:00 - 10:30 & 11:00 - 12:30

Organiser: Chris Gilmore

New Methods in Structure Solution and Phasing will deal with proteins, powders, and electron diffraction and look at the ways in which methods of structure solution can work together, and their common basis. Speakers will include:

Protein Crystallography of Drugs and Disease

Wednesday 27 March, 09:00 - 10:30 & 11:00 - 12:30

Organiser: Jonas Emsley

Speakers from both academic and commercial backgrounds will present their data on protein structures of biomedical interest and strategies for drug design. The speakers will include:

Thin Films

Wednesday 27 March, 09:00 - 10:30 & 11:00 - 12:30

Organiser: Jon Goff

This session, organised by the PCG, will follow on naturally from the IG workshop in this area, and will offer talks on some of the recent research being undertaken in this topical area. Covering both non-magnetic and magnetic thin films and multilayers, the session will reflect the basic research interest and the high degree of applications-oriented work being undertaken.

Speakers to be announced.

CCP4 Workshop

Wednesday 27 March, 14:00 - 15:30

Organiser: Harry Powell

Software demonstration including recent developments and overview of CCP4 software.

Prize Lectures

Wednesday 27 March, 14:00 - 15:30 & 17:00 - 18:00

PCG/CCG Awards (14:00 - 15:30)

Chairs: John Finney & Paul Raithby

This session sees the presentation of the 2002 PCG Philips Analytical Award and the CCDC CCG Prize, both to outstanding young crystallographers. The award presentations are followed by the prize lectures.

The BCA Prize Lecture (17:00 - 18:00)

The topic of this lecture will not be known until closer to the date when the prize-winner is announced. This should be a very enjoyable event closing the sessions on wednesday before the conference dinner.

Rietveld Refinement

Thursday 28 March, 09:00 - 10:30 & 11:00 - 12:30

Organisers: Chick Wilson & Chris Frampton

Following on from the PCG teaching workshop on Rietveld refinement of powder diffraction data, this session is aimed at discussing some of the recent developments and applications of the technique. The talks will concentrate on non-standard applications such as the development of Rietveld methods for larger structures, combining Rietveld techniques with computational methods, applications to disordered structures, parametric Rietveld refinement, and model-free methods. Along with a review of the state-of-the-art, the session will provide a snapshot of current trends and a view of the exciting applications to which this powerful method is being applied.

Speakers (with provisional titles) will include:

BSG Crystallisation Workshop

Thursday 28 March, 09:00 - 10:30 & 11:00 - 12:30

Organisers: Naomi Chayen and A. Marek Brzozowski

The session will focus on the practical aspects of protein crystallogenesis. It will cover: tailoring proteins for crystallisation process, screening strategies, crystal growth optimisation, membrane protein handling. The progress and challenges of the high throughput crystallisation will be also addressed. An ad hoc discussion event covering the most important developments reported during the 9th International Conference of the Crystallisation of Biological Macromolecules is also planned.

CRYSTALS Workshop

Thursday 28 March, 09:00 - 10:30 & 11:00 - 12:30

Organisers: Richard Cooper & David Watkin

The CRYSTALS Workshops attached to previous BCA (and other) meetings have proved astonishingly popular. A similar small workshop has been scheduled for the morning of Thursday 28 March. The format will be the same as at Reading - a brief presentation on new and changed features, followed by hands-on experience of the current release using the 20 PCs available to us.

We were a bit over-run with participants at Reading, leading to overcrowding at the workshop. This year there is a tick-box for the workshop on the meeting registration form. It would be very helpful if we knew in advance how many people were planning to attend.

Richard Cooper and David Watkin will be available throughout the Spring Meeting to try to help new and experienced users who bring them particular problems.

For more information, contact us at: [email protected] & [email protected]. For the latest version of CRYSTALS, see http://www.xtl.ox.ac.uk/.