BCA Spring Meeting 2006 Lancaster University Tuesday 4 April to Thursday 6 April 2006

Keynote Lectures

This year the BCA is changing the format of its Annual Spring Meeting to a style based on IUCr/ECM meetings where morning and afternoon sessions open with keynote plenary-style lectures.

Detailed Programme

Keynote 1: Tuesday 4 April, 13:00 - 14:00 - Chair: Richard Pauptit (AstraZeneca)

Larry De Lucas (University of Alabama, USA) - Novel Protein Crystallisation Technologies

Keynote 2: Wednesday 5 April, 9:00 - 9:45 - Chair: Simon Parsons (University of Edinburgh)

Mark Spackman (University of Western Australia) - Visualizing and Exploring Intermolecular Interactions in Molecular Crystals: A New Toolkit for Crystal Engineering

Keynote 3: Wednesday 5 April, 13:00 - 13:45 (Alun Bowen Lecture) - Chair: Jeremy Karl Cockcroft (Birkbeck College / UCL)

Ulrich Griesser (University of Innsbruck) - Relevance and Analysis of Polymorphism in Drug Development

Keynote 4: Thursday 6 April, 9:00 - 9:45 (Teaching Plenary) - Chair: Neera Borkakoti (Medivir UK Ltd)

Garry Taylor (University of St. Andrews) - The Lonely Planet Guide to Protein Crystallography

Named Lectures

The Lonsdale Lecture: Wednesday 5 April, 17:30 - 18:30 - Chair: Chick Wilson (University of Glasgow)

Mike Glazer (University of Oxford) - Crystals Under the Microscope

CCDC/CCG Prize Award & Lecture: Tuesday 4 April, 16:00 - 16:30 - Chair: Simon Parsons (University of Edinburgh)

Graeme Day (University of Cambridge) - Predicting Structure and Dynamics of Molecular Organic Crystals

PCG Prize Award & Lecture: Tuesday 4 April, 16:30 - 17:00 - Chair: Paolo Radaello (ISIS, CCLRC)

This winner of this award is announced (by tradition) on the day.

Parallel Session: High Pressures, Liquids and Surfaces

Tuesday 4 April, 14.00 - 15:30

Chair: Dr David Allan (University of Edinburgh)

This session will start with the presentation of the PANalytical thesis prize to Dominic Fortes.

Detailed Programme

14:00 Presentation Ceremony

14:05 Dominic Fortes (UCL) - Crystallisation of Ammonia Hydrates under High Pressure

14:25 Colin Pulham (University of Edinburgh) - Exploring Crystallisation Processes at High Pressures

14:46 Daniel Bowron (ISIS Facility, CCLRC) - Changing the Structure of Water using Pressure or Solute Species

15:08 Roy Wogelius (University of Manchester) - Crystallographic Controls on Biofilm Formation

Parallel Session: Crystal Stories

Tuesday 4 April, 14.00 - 15:30, 16:00 - 17:15

Chairs: Neera Borkakoti (Medivir UK Ltd) & Andrea Hadfield (University of Bristol)

Detailed Programme

14:00 Lesley Haire (NIMR) - A Novel Vapour Batch Method for Organics

14:30 Lindsay Sawyer (University of Edinburgh) - Protein Crystallisation - an Anecdotal Approach

15:00 Frank von Delft (SGC) - Trends and Observations from the SGC Crystallization Database

          Tea & Exhibition (15:30-16:00)

16:00 William Hunter (University of Dundee) - Accidental Discoveries in Crystals of Complexes

16:30 James Murray (Vernalis) - Tales from the Crystallisation Bench /DD>

Parallel Session: Neutron & Synchrotron Opportunities for Industrial Users

Wednesday 5 April, 10:15 - 11:45

Chair: Jeremy Karl Cockcroft (UCL)

This session will be followed by the BCA Industrial Group AGM.

Detailed Programme

10:15 Alan Hewat (ILL, France) - High Flux Neutron Diffractometers at ILL Grenoble

11:00 Andrew Jupe (Georgia Institute of Technology, USA) - In-Situ Synchrotron Diffraction for Studying Oil Well Cement Hydration at Elevated Temperature and Pressure in Real Time

11:45 Stephen Thompson (Diamond Light Source, Ltd) - Update on Powder Diffraction at Diamond

          Lunch & Exhibition (12:00-13:00) plus AGM: IG (12:00-12:30)

Parallel Session: Customised Crystallisations

Wednesday 5 April, 10:15 - 12:00, 13:50 - 15:20, 15:40 - 16:30

Chairs: Jon Cooper (University of Southampton), Katie Brown (Imperial), Nick Keep (Birkbeck College London)

Detailed Programme

10:15 Allan D'Arcy (Novartis) Nucleation and Seeding in Protein Crystallisation

11:00 Jonathon Grimes (University of Oxford) Virus Crystallisation

11:30 Terese Bergfors (Uppsala,Sweden) Crystallization strategy at the Uppsala University RAPID Center

          Lunch & Exhibition (12:00-13:00) plus AGM: BSG (12:00-12:15)

13:50 Paul Rowland (GSK) Crystallisation using Free-interface Diffusion

14:20 Monika Spano ( ) Crystallisation for Neutron Diffraction

14:50 Anne Cleasby (Astex) Crystallisation and Crystal Handling for High Throughput Fragment Screening by Crystallography

          Tea & Exhibition (15:20-15:40)

15:40 So Iwata (University of London) Current Challenges in Membrane Protein Crystallisation

16:05 Nigel Unwin (University of Cambridge) Challenges of Preparing 2D Crystals for EM

          Close (16:30)

Parallel Session: Topology & Topology Workshop

Wednesday 5 April, 10:15 - 12:00, 13:50 - 15:10, 15:30 - 16:45

Chair: Jacqui Cole (University of Cambridge)

The two parallel sessions will be followed by a topology workshop run by Professor Mark Spackman using the Crystal Explorer software. Crystal Explorer is designed to calculate display and colour the Hirshfeld surface for a chosen molecule within a crystal. Visit the Crystal Explorer website at the University of Western Australia for more information: http://www.theochem.uwa.edu.au/crystal_explorer

Some features of the software are outlined below:

1. Crystal Explorer can display a two dimensional representation of the Hirshfeld surface, which is referred to as a "fingerprint" of the crystal. This can help uniquely classify, even polymorphic crystals.
2. The Hirshfeld surfaces in Crystal Explorer give a novel alternative view of the crystal, which may enable you to see trends that are not apparent otherwise.
3. Crystal Explorer enables you to view a CIF containing multiple crystal structures, and measure distances and angles within the crystal. All molecules and surfaces are displayed in three dimensions; with rotation, translation and zooming of the viewpoint.
4. Crystal Explorer is interfaced to the free software Tonto. As a result, it can calculate SCF energies of and obtain molecular orbitals for any fragments of the crystal. Once molecular orbitals re obtained, they can be used to generate quantum mechanical isosurfaces which are then displayed.

Detailed Programme:

10:15 Simon Parsons (University of Edinburgh) The Effect of High Pressure on the Topologies of Molecular Crystals

10:50 Elna Pidcock (CCDC) Taking a Broad View of Crystal Packing

11:25 Thomas Gelbrich (University of Southampton) Supramolecular Constructs - Unbiased Descriptors of Crystal Packing

          Lunch & Exhibition (12:00-13:00) plus AGM: CCG (12:00-12:30)

13:50 German Sastre (University of Valencia) Ring Topology and Strain in Zeolites

14:30 Caroll Johnson (ORNL) Orbifolded Thermal Motion Critical Net Topology

          Tea & Exhibition (15:10-15:25)

15:25 Topology Workshop

          Close (16:45)

Parallel Session: Crystallisation & Polymorphism

Wednesday 5 April, 13:50 - 15:10, 15:40 - 16:30

Chairs: Roy Copley (GSK) and Anne Kavanagh (AstraZeneca)

Detailed Programme

13:50 Roger Davey (University of Manchester) - Controlling Nucleation of Enantiomers from Solutions - The Chiral Enrichment of Mandelic acid

14:30 Sally Price (UCL) - Progress and Problems in Computational Prediction of Crystallisation and Polymorphism

          Tea & Exhibition (15:10-16:00)

15:40 Terry Threlfall (University of Southampton) - Growing Crystals: Growing Polymorphs (and Some Thoughts on Crystal Growth)

16:05 Caroline Day (GSK) - Polymorph Screening by Automated Techniques

          Close (16:30)

Parallel Session: Charge Density

Thursday 6 April, 10:15 - 12:30

Chair: Dr Mary Mahon (University of Bath)

Detailed Programme

10:15 Louis Farrugia (University of Glasgow) - Experimental Aspects of Charge Density Studies

10:50 Piero Macchi (University of Milan) - The XD Software Package for Charge Density Analysis

11:25 Sebastien Pillet (University of Nancy) - Electron Density of Metastable States

12:00 Paul Popelier (University of Manchester) - Quantum Chemical Topology

          Lunch & Exhibition (12:30-13:30)

Parallel Session: Crystal Structures & Growth at the Nano-scale (joint with BACG)

Thursday 6 April, 10:15 - 12:30

Chair: Kevin Roberts (University of Leeds) & Richard Morris (Morris Analytical X-ray Ltd)

Detailed Programme

10:15 Peter Laggner (University of Gratz) - How Crystals are Born: Novel Insight from Small-Angle X-ray Scattering

10:55 Kevin Roberts (University of Leeds) - Solution Phase Nucleation: Cluster Size & Shape and Its Correlation with Crystallisation Kinetics and Polymorph Selection

11:30 Moti Lal (Liverpool University) - Metal Nanocrystallites in Supercritical Fluids - the Solvation Process and Its Impact on the Nanostructure

12:10 Klimentina Pencheva (University of Leeds) - t.b.a.

          Lunch & Exhibition (12:30-13:30)

Parallel Session: Getting the Most Out of Your Crystals

Thursday 6 April, 10:15 - 12:30

Chair: Richard Pauptit (AstraZeneca)

Detailed Programme

10:15 Dr Anastassis Perrakis (Netherlands Cancer Institute) - Crystallization Efforts in BIOXHIT: LIMS and Screens

11:00 Torsten Neufiend ( ) - Improving Diffraction with the Free Mounting System

11:30 Elspeth Garman (University of Oxford) - Freezing Crystals

12:00 Julie Wilson (University of York)) - Crystal Edge Detection

          Lunch & Exhibition (12:30-13:30)

Parallel Session: Powder Diffraction in Industry

Thursday 6 April, 13:30 - 15:30

Chairs: David Beveridge (Ilford Photo) & Judith Shackleton (University of Manchester)

This session will start with the presentation of an Industrial Group Award to Professor Paul Fewster by the Chairman of the BCA Industrial Group.

Detailed Programme

13:30 Citation & Presentation Ceremony

13:40 Paul Fewster (PANalytical) - "It's All in the Detail"

14:10 David Beveridge (Ilford Photo) - The Precipitation of Pigment Red 57:1 from Homogeneous Solution for X-Ray Powder Diffraction

14:35 Mary Vickers (University of Cambridge) - X-Ray Diffraction at Materials Science, Cambridge

          Short Break (14:50-15:00)

15:00 Chris Staddon (University of Nottingham) - X-Ray Studies of Semiconductors Using The Panalytical X�pert Mrd

15:20 Andrew Hodge (BP) - Rocks and Catalysts - XRD in BP

15:40 Martin Gill (Museum of Natural History) - Clay Story... A Cautionary Tale

          Tea (16:00-16:30)

Parallel Session: Crystal Engineering (joint with BACG)

Thursday 6 April, 13:15 - 15:45

Chairs: Nick Blagden (University of Bradford) & Kevin Roberts (University of Leeds)

Detailed Programme

13:15 Dario Braga (University of Bologna) - Making Crystals by Reacting and Transforming Crystals

13:40 Christer Aakeröy (Kansas State University) - Constructing Co-crystals with Molecular Sense and Supramolecular Sensibility

14:05 Jonathan Steed (University of Durham) - Anion Binding Venus� Flytraps and Tweezers

14:30 Chris Gilmore (University of Glasgow) - Snap: A New Way of Analysing the Results of Cambridge Data Base Searches and a New Tool for Crystal Engineering and Structure Prediction

14:55 Chris Sumby (University of Leeds) - Crystal Engineering with Derivatives of the Molecular Host Cyclotriveratrylene

15:20 Joshua Mckinnon (University of Western Australia) - Extensions of Hirshfeld Surface-based Tools: Decomposing Fingerprint Plots

          Tea (15:45-16:00)

Workshop: Introduction to Protein Crystallography

Tuesday 4 April, 9.00 - 10:30

Organiser: Tony Savill (Molecular Dimensions Ltd)

The speakers, Alan D�Arcy and Terese Bergfors, will give a coordinated presentation on protein crystallisation for beginners.

Workshop: Powder Diffraction

Tuesday 4 April, Morning: 9.00 - 10:30, 11.00 - 12:00, Afternoon: 13:00 - 15:00, 15:30 - 17:15

A full one day XRPD workshop on phase identification.

Organisers: John Faber (ICDD), David Rendle (Consultant), & Dave Taylor (Consultant)

This is a modular workshop based on 4 distinct sessions which build to give a complete understanding of phase identification and its progression into quantitative analysis, culminating in a flexible hands on computer session to gain practical experience with real examples. The modular structure will allow delegates, on the basis of their experience, to dip in and out of sessions through the day giving the package something to offer everyone with an interest in phase identification.

Detailed Programme

Module 1: 09:00 - 10:30

History & Structure of the Powder Diffraction File (PDF)
This module will cover important background information on the Powder Diffraction File with the emphasis on gaining an understanding of the various databases and how to interpret the data from an individual entry and select the best entry to use from multiple entries of the same compound.

Module 2: 11:00 - 12:00

Phase Identification
This module will cover collecting data for phase identification (PID). An understanding of the various manual search methods, alphabetical, Hanawalt, Fink and long 8 will underpin the knowledge required for automated search match techniques. It will cover selecting the database to use and subfile selection for particular applications.

Module 3: 13:00 - 15:00

Advanced Phase Identification and Quantitative Analysis
Here we will cover data mining, total pattern analysis and the methods of quantifying the phases detected, covering reference intensity ratio, spiking and Rietveld analysis.

Module 4: 15:30 - 17:15

Hands on Computer Session
This module will allow you to put into practice the techniques covered in the workshop by using practical examples of both qualitative and quantitative problems for you to solve in a dedicated computer suite.

Workshop: TOPAS Academic

Thursday 6 April, 13:30 - 16:00

Organiser: John Evans (University of Durham), assisted by Sarah Lister, Graham Stinton and Ivana Evans (University of Durham)

The PCG and CCG will be running a Topas-Academic workshop on the final afternoon of the BCA spring meeting 2006 at Lancaster University. Topas-Academic is a powerful software suite written by Alan Coelho which allows the analysis of both powder diffraction and single crystal diffraction data. Data from most laboratory/central facility diffractometers can be analysed. More features of the software are detailed below. Like many other software suites used by the academic community, it is available for academic use for a nominal fee (in this case 500 Euros) to help the developer cover distribution and program support costs.

The workshop will be run along similar lines to the successful ones previously organised on packages like Jana and Crystals. A very brief overview of the software and how to operate it will be given. Attendees will then be encouraged to work through examples in their own specific areas of interest. Expert tutors will be on hand to assist with any difficulties. We will endeavour to prepare tutorials of relevance to molecular/extended systems and of interest to biologists/chemists/physicists. You can also bring your own data along to play with.

Tea (16:00-16:30)

Spring Meeting Exhibitors' Forum

Tuesday 4 April, 17:15 - 18:30

Chair: Prof. Chick Wilson (University of Glasgow)

Following the success of the exhibitors' forum at the Spring Meeting last year, a similar event will be held again this year. The forum will provide each exhibitor with the opportunity to present their latest developments and encourage participants along to their stands in the commercial exhibition. It is serious, but entertaining and enlightening, and we encourage participants to provide a good audience for this valuable session, to be held on the opening day of the main meeting.

The following exhibitors have stands at the meeting:

Alpha Helix UK Anachem Beevers Miniature Models Bruker AXS Ltd CrystalMaker Software CrystEngComm Fluidigm Genomic Solutions Hecus X-ray Systems GmbH Hiltonbrooks Ltd ICDD INEL UK IUCr

Mar Research Molecular Dimensions Oxford Cryosystems Oxford Diffraction Oxford University Press PANalytical Photonic Science Rigaku/MSC Taylor & Francis Thermo Electron Xenocs Wyatt Technology

Satellite Session: SR Users & Diamond SIG Meeting

Monday 3 April, 17:00 - 18:00

Chairs: Paul Raithby (University of Bath & SRS) & Mina Golshan (CCLRC)

Discussion of issues of interest to SRS and Diamond X-ray diffraction users. John Warren (SRS) and Harriott Nowell (Diamond) will give short presentations on recent developments of the single-crystal facilities.

Satellite Session: Synchrotron Chemical Crystallography for All

Tuesday 4 April, 10:45 - 12:15

Chair: Bill Clegg (University of Newcastle & SRS, Daresbury)

Detailed Programme

10:45 Bill Clegg (University of Newcastle and SRS, Daresbury) - Synchrotron Crystallography for All: Past, Present, and Future

11:00 John Warren (SRS, Daresbury) - Updates to SMX @ the SRS

11:25 Sandy Blake (University of Nottingham) - Some Co-ordination Chemistry at the SRS

11:50 Alan Kennedy (Strathclyde University) - "Mony miekles mak a mucle"

          Lunch & Registration (12:15-13:30)

Satellite Session: Hursthouse Event

Thursday 6 April, 16:30 - 18:30 & Friday 7 April, 9:00 - 11:30

Chair: Paul Raithby (University of Bath & SRS, Daresbury)

Detailed Programme

16:30 Alan Welch (Heriot-Watt University) - Supraicosahedral Heteroboranes

17:00 Martin Schr�der (University of Nottingham) - Assembly of Porous Framework Materials: With a Little Help from my Friends

17:30 Maria Carrondo and Teresa Duarte (ITQB, Lisbon, Portugal) - The Lisbon Connection: Crystallography and Friendship

18:00 Robert Shaw (Birkbeck College London) - A Tribute to Collaboration, Crystallography and Mike

18:30 Close

Detailed Programme (continued)

9:00 Simon Coles (University of Southampton) - Past, Present and Future Perspectives in the Silver Anniversary Year of the National Crystallography Service

9:30 Bill Clegg (University of Newcastle) - The Use of Local, National and International Facilities in the Structural Study of Alkali Metal Complexes

          Coffee (10:00-10:30)

10:30 Philip Gale (University of Southampton) - Molecular Recognition and Structural Chemistry of some New Anion Receptors

11:00 Paul Raithby (University of Bath) - t.b.a.