We invite you to the University of York March 30th – April 2nd 2015 for a diverse and exciting meeting featuring talks, posters, workshops and a commercial exhibition.


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Young Crystallographers Group Satellite Meeting – Monday 30 and Tuesday 31 March
1.00pm Plenary Lecture
Professor Susan Lea (University of Oxford)
Structural Insights into Centriolar Assembly
Chair: Sam Horrell


1:30pm Session YC1
Chair: Sam Horrell

J G P Wicker (University of Oxford)
Will it crystallise? Big data approach to crystallinity predictions

L. K. Saunders (University of Bath)
Ureas as a crystal engineering tool: designing short strong hydrogen bonds and inclusion compounds in urea phthalic acid molecular complexes

A. N. Mitropoulou (King’s College London)
Exploration of target recognition by a therapeutic antibody

H. Duncan (University of London)
Ordering mechanisms in a multiferroic Metal-Organic framework Using Reverse Monte Carlo (RMC) models to investigate the short range ordering of atoms during phase transitions

J. M. Skelton (University of Bath)
Temperature-dependent material structure and properties from ab initio lattice dynamics

A. E. O’Connor (University of Nottingham)
High pressure crystallographic and spectroscopic studies of Pt(II) N^N^C complex


3.30pm Plenary Lecture
Professor Chick Wilson (University of Bath)
From Structure to Crystallisation and Manufacturing: a Journey from Fundamentals to Flow
Chair: Jorge Sotelo (University of Edinburgh)


4:00pm Session YC2
Chair: Jorge Sotelo (University of Edinburgh)

A. R. Pallipurath (National University of Ireland)
Characterisation of the polymorphism in the model drug Sulfamerazine: a combined total experimental and theoretical investigation

W. J. Fletcher (University of Oxford)
A Bayesian route to protein structure without crystals

S. Mckellar (University of Edinburgh)
Pressure-Tuning of Guest Species and Magnetic Response in Mn- and Fe-based Formate Frameworks

B. A. Yorke (Universität Hamburg)
Hadamard transform time-resolved crystallography

S. Horrell (University of Liverpool)
An in depth structural analysis of the metal catalytic centre of the EAL family from apo to pGpG

E. J. Carrington (University of Sheffield)
The solvent-dependant continuous breathing behaviour of a wine-rack MOF


5.45pm-6.15pm Annual General Meeting of the YCG


6:30pm Session YC3
Flash Presentations for Poster Contributors: Sell your poster in no more than 30 seconds!
Chair: Sarah Gurung (University of Reading)


7pm-9pm Poster session with buffet dinner and wine
The wine for this event is sponsored by Bruker UK Ltd


9.00am The Parkin Lecture
Dr Anna Warren, (Diamond Light Source)
Chair: Claire Hobday (University of Edinburgh)


9.30am Session YC4
Chair: Claire Hobday (University of Edinburgh)

P. D. F. Adler (University of Southampton)
Developing statistical tools for modelling crystal structures

T. M. Roseveare (University of Sheffield)
Guest removal and gas uptake in crystalline molecular clusters


10.10am Teaching session: Space groups – the final frontier
Chair: Lucy Saunders (University of Bath)

Prof Bill Clegg (Newcastle University),
Part 1: A voyage into orbit. Prof Mike Glazer (University of Oxford and University of Warwick)
Part 2: Into deep space.


Main Meeting

Tuesday 31 March 2015 12 noon to 12:50pm – BCA Named Lecture
The Dorothy Hodgkin Lecture
Lecture Theatre: PX001

Prof Sir Tom Blundell FRS
Dorothy Hodgkin, Structural Biology and Drug Discovery


Tuesday 31 March 1:30pm to 2:20pm
CCG Plenary
Lecture Theatre: PX001

Dr Colin Groom, CCDC.
Fifty years of sharing crystal structures
Chair: Simon Coles


Tuesday 31 March 2015 2:30pm to 4:00pm – Microsymposia
BSG Symposium: Drug design
Lecture Theatre: PL001
Chair: Judit Debreczeni

14:30 – 15:10 Chun-wa Chung, GSK.
How crystallography can (and can’t) help us find drugs

15:10 – 15:35 Jon Read, AstraZeneca.
Cofactors and Crystallization Systems – Targeting Dehydrogenases for drug design

15:35 – 16:00 Claudine Bisson, University of Sheffield.
Designing novel herbicides: unexpected equal potency of inhibitor enantiomers explained using high-resolution X-ray crystallography


CCG Symposium: Data Avalanche
With the dramatic decrease in read out times of detectors the time to obtain a dataset has also dramatically reduced. An entire dataset can now be collected in a matter of milliseconds at synchrotrons and tens of minutes in-house. With this, the crystallographer has been bombarded with shed loads of data! How will we cope? Well, the “Data Avalanche” session will bring together experienced speakers who have come up with strategies to organise and compare all their processed data, and ways in which the vast number of resulting structures can be evaluated and summed up in manageable tables and graphs.

Lecture Theatre PX001
Chair: Mark Warren (Diamond), Co-chair: László Fábián (University of East Anglia)

14:30 – 15:10 Peter Wood , CCDC
Harnessing the data avalanche to drive forwards structural informatics science

15:10 – 15:35 Simon Coles, University of Southampton
Data Avalanche! Search and Rescue using Systematics and Informatics

15:35 – 16:00 Rachael Skyner, University of St. Andrews
Developing Predictive Models with Crystallographic Data


PCG Symposium: Beyond the Elastic Line – Resonant and Inelastic Diffraction
This is an interdisciplinary session designed to bring crystallographers together with researchers who come from a background in resonant and inelastic scattering. The aim of the session is to explore the possibilities in crystallography beyond “conventional” charge scattering, and speakers with a background in spectroscopy or an element of spectroscopic measurements in their work are strongly encouraged to apply.
Chair: Mark Senn (University of Oxford)
Lecture Theatre PL002

14:30 – 15:10 Steven Collins, Diamond
Resonant X-ray Diffraction and the elusive sign of the DM interaction in weak ferromagnets

15:10 – 15:35 Matthias Gutmann, ISIS
Combining ab-initio phonons and diffraction to study thermal diffuse scattering

15:35 – 16:00 Chris Stock, University of Edinburgh
Helical and multipartlcle fluctuations in chiral magnets


14:30 – 15:15 PL005 Diffractometer software: Agilent (Fraser White & Dan Baker)
15:15 – 16:00 PL005 Diffractometer software: Bruker (Martin Adam)
14:30 – 16:00 PL006 DIALS (David Waterman)


Tuesday 31 March 2015 4:30pm to 6:00pm – Microsymposia

BSG Symposium: Data acquisition
Chair: Elspeth Garman (Oxford)
Lecture Theatre PL001

16:30 – 17:10 Gwyndaf Evans, Diamond
Exploring the limits of synchrotron radiation in macromolecular crystallography

17:10 – 17:35 Matthew Bowler, EMBL, Grenoble
Fully automatic data acquisition: MASSIF1 at the ESRF

17:35 – 18:00 Jonathan Brooks-Bartlett, University of Oxford
Progress in simulating the data collection process: modelling global radiation damage


CCG Symposium: Automation
Developments in areas such as detectors, sources and computing provide powerful drivers for automation in chemical crystallography. Automation also offers exciting opportunities to carry out new systematic scientific studies. This session could include work relating to hardware and/or software to handle higher throughput of structures and results of studies arising from such developments.
Chair: Claire Wilson (University of Glasgow), Co-chair: Pascal Parois (University of Oxford)
Lecture Theatre PX001

16:30 – 17:10 Graeme Winter, Diamond
Development of Automated Data Analysis in Macromolecular Crystallography

17:10 – 17:35 Richard Cooper, University of Oxford
Squeeze harder: Automated real-space modelling of disordered assemblies

17:35 – 18:00 Suzanna Ward, CCDC
Sharing 250 new structures every day


PCG Symposium: Challenges and Technical Advances in Powder Diffraction
Powder diffraction plays a crucial role in the characterisation of functional materials including studies in-situ and at extreme conditions; especially in the many cases where single crystals are unavailable. This session will examine recent developments in techniques and instrumentation alongside cutting edge results in this important field.
Chair: Paul Saines (University of Oxford)
Lecture Theatre PL002

16:30 – 17:10 Pascal Manuel, ISIS
Extreme Conditions and Magnetic Neutron Diffraction: how far can we push it?

17:10 – 17:35 Claire Murray, Diamond
New Facility for Long Duration Experiments at Diamond Light Source

17:35 – 18:00 Yue Wu, University of Oxford
Observing MOF crystallization using in-situ diffraction


16:30 – 17:15 PL005 Diffractometer software: Rigaku (Joe Ferrara)
17:15 – 18:00 PL005 Diffractometer software: STOE (Jens Richter)


Tuesday 31 March 2015 6:10pm to 7:00pm – Plenary Lecture
BSG Plenary
Prof Gideon Davies FRS, University of York
Probing the reaction pathways of enzymes through crystallography
Lecture Theatre PX001
Chair: Eleanor J Dodson FRS


Tuesday 31 March 2015 7:00pm
Buffet dinner, exhibition and posters.

Wednesday April 1, 2015

Wednesday 1 April 9:00am to 9:50am – Plenary Lecture
PCG Plenary
Prof Anthony Cheetham FRS, University of Cambridge
Phase Transitions in Metal-Organic Frameworks
Lecture Theatre PX001
Chair: Matt Tucker (ISIS/Diamond)


Wednesday 1 April 10:15am to 11:45pm – Joint symposium
Joint Symposium: Early Career Prize Lectures
Lecture Theatre PX001

10:15 – 10:45 CCDC-CCG Prize Lecture
Awards will be announced and presented at the

10:45 – 11:15 BSG Prize Lecture
Simon Newstead, University of Oxford
Structural basis for transport and regulation in the POT family of peptide/nitrate transporters

11:15 – 11:45 IG-YCG Prize Lecture
Awards will be announced and presented at the


10:15 – 12:15 PL006 PDBe Roadshow Making the most of PDB and EMDB data
10:15 – 11:00 PL005 Panalytical HighScore Plus and what it can do for you


Wednesday 1 April 1:30pm to 3:00pm – Microsymposia

BSG and CCG Joint Symposium: Ligand Chemistry
This session is focussed on the interface between chemical and macromolecular crystallography where structural information from the entire range of crystallography is used to analyse, understand and optimise small-molecular to protein interaction. We welcome presentations describing novel methods and experimental techniques, as well as current examples of important protein-ligand systems.
Chair: Ehmke Pohl (Durham University), Co-chair: Jason Cole (CCDC)
Lecture Theatre PX001

13:30 – 14:10 Martin Noble, Newcastle University
Chemical And Computational Tools For Drug Discovery: Targetting The Mdm2/X-P53 Interaction

14:10 – 14:35 Isabel Usón, Barcelona
Macromolecular ab initio phasing with ARCIMBOLDO: Single workstation implementations

14:35 – 15:00 Jon Agirre, University of York
Deriving a chemical context from public data sources: a carbohydrate-centric case study


IG Symposium: Catalysis
Chair: Claire Murray (Diamond)
Lecture Theatre PL002

13:30 – 14:10 Andrew Beale, UCL
Chemical imaging using X-ray diffraction computed tomography to tackle everyday problems in heterogeneous catalysis

14:10 – 14:35 Edward Bilbe, Johnson Matthey
The Industrial Crystallographer’s Tool Box

14:35 – 15:00 Paul Wright, University of St Andrews
Powder X-ray Diffraction Studies of Zeolites and MOFs for Current Environmental Applications in Adsorption and Catalysis


PCG: Structural Insights into Ferroic Materials
Materials that undergo phase transitions to ferroelectric, ferroelastic or (ferro)magnetically ordered states are technologically vital. This session will focus on the nature of these phase transitions, the symmetry breaking that occurs and the possibly of coupling these ferroic orders.
Chair: Phil Lightfoot (University of St Andrews)
Lecture Theatre PL001

13:30 – 14:10 Pam Thomas, University of Warwick
Structures and Properties of Lead-Free Piezoelectrics – Domains, Disorder and Disagreements.

14:10 – 14:35 Mark Senn, University of Oxford
Hybrid multiferroics and novel negative thermal expansion mechanisms

14:35 – 15:00 Semën Gorfman, University of Siegen
Understanding high electromechanical activity in uniaxial ferroelectric by using single crystal time-resolved X-ray diffraction


13:30 – 14:15 PL005 Small Molecule software: CRYSTALS Modeling and refining disorder (Richard Cooper & Pascal Parois)
14:15 – 15:00 PL005 Small Molecule software: Olex2 Getting Started with Olex2 (Horst Puschmann & Oleg Dolomanov)


Wednesday 1 April 3:30pm to 5:00pm – Microsymposia

BSG Symposium: Data Mining – wealth & pitfalls
Chair: Kevin Cowtan (York).
Lecture Theatre PL001

15:30 – 16:10 Robbie Joosten, Netherlands Cancer Institute

16:10 – 16:35 Edward Baker, University of Auckland
Discovering novel covalent crosslinks in bacterial cell-surface proteins

16:35 – 17:00 Garib Murshudov, MRC-LMB
AceDRG – a tool for generating small molecule descriptions

CCG & PCG Joint Symposium: Complementary Calculations
The use of computational methods has made great strides, both in structure determination, prediction of new structure types and their response to stimuli, providing insight and guidance to experimental studies. We welcome presentations on computational methods used to complement traditional crystallographic techniques to give a deeper understanding of crystal chemistry and physics.
Chair: Simon Parsons (University of Edinburgh)
Lecture Theatre PL002

15:30 – 16:10 Keith Refson (Royal Holloway)
Atomistic Dynamics from First-Principles Simulation

16:10 – 16:35 Lauren Hatcher
Predicting Excitation Properties of Solid-State Linkage Isomers – A Synergistic Approach

16:35 – 17:00 Claire Hobday
Combining high-pressure gas loading and GCMC simulations to elucidate ‘breathing’ mechanism of Zeolitic Imidazolate Frameworks

BCA Education Symposium
Chair: Mike Glazer (University of Oxford and University of Warwick)
Lecture Theatre PX001

15:30 – 16:10 Juliette Pradon, CCDC
Crystallographic education and research in the developing world: Experiences in the Democratic Republic of the Congo

16:10 – 16:35 Lucy Mapp , University of Southampton
Delivering instrument-centric practical classes to undergraduates

16:35 – 17:00 Lynne Thomas, University of Bath
Spreading the Word – Crystallography and the Public


15:30 – 16:15 PL005 Small Molecule software XPAC XPac – Broad Structure Comparison – A Case Study
16:15 – 17:00 PL005 Small Molecule software CCDC The CSD: From Deposition to Analysis
15.30 – 17.00 PL006 Introduction to ISODISTORT and the exploration of symmetry-lowering phase transitions (Branton Campbell, ISODISTORT)

Wednesday 1 April 5:10pm to 6:00pm – BCA Named Lecture
The Lonsdale Lecture
Prof Simon Parsons
High Pressure and the Molecular Crystalline State

Lecture Theatre PX001


Wednesday 1 April 6:00pm to 7:00pm – Meeting

The Annual General Meeting of the British Crystallographic Association [PX001]

Wednesday 1 April 7:30pm for 8:00pm

BCA Conference dinner

Thursday April 2, 2015

Thursday 2 April 9:00am to 9:50am – Plenary Lecture
IG Plenary
Dr Peter Chupas, APS, Chicago
Hard X-ray Studies of Materials for Energy Storage and Conversion

Lecture Theatre PX001

Thursday 2 April 10:15am to 11:45am – Microsymposia
BSG Symposium: Simultaneous use of EM and MX data
Chair: Garib Murshudov (LMB, Cambridge)
Lecture Theatre PL001

10:15 – 10:55 Alan Brown , LMB, Cambridge
Tools for macromolecular model building and refinement into cryo-EM maps

10:55 – 11:20 Arun Panduragan, Birkbeck, University of London
Simultaneous fitting of multiple subunits into low-resolution cryo electron microscopy maps of macromolecular assemblies

11:20 – 11:45 Martyn Winn, STFC
Collaborative Computational Project for Electron cryo-Microscopy


CCG Symposium: Problem Data
Recent advances in crystallographic software and hardware have resulted in significant advances within many areas of crystallographic research. These include time resolved studies, experiments involving different sample environments and the extraction of detailed information from between the Bragg reflections. We welcome presentations on methods which involve extracting crystallographic information from such sample environments on what are (or once were) referred to as ‘problem data’.
Chair: Stephen Moggach (University of Edinburgh), Co-chair: Jamie Gould (University of Leeds).
Lecture Theatre PX001

10:15 – 10:55 Andrew Goodwin (University of Oxford)
Hideous data, beautiful structure

10:55 – 11:20 Kirsten Christensen, University of Oxford
Towards Understanding Modulation in Molecular Materials

11:20 – 11:45 Jason Price, Australian Synchrotron
Cryo control and detector high angle corrections, Chemical Crystallography at the Australian Syncrotron MX Beamlines


IG – PCG Joint Session: Amorphous Materials, Nanomaterials and Liquids (Part 1)
Lacking long-range order, liquids, nanomaterials and amorphous materials are notoriously difficult to characterise structurally. From a technological and scientific point of view they are, however, immensely important classes of materials. This double session will highlight some of the recent advances in this area ranging from structural characterisations to the applications of these materials.
Chairs: Christoph Salzmann (University College London) and Spoorthi Dharmayat (LGC Group).
Lecture Theatre PL002

10:15 – 10:55 Sam Callear, ISIS
No Bragg Peaks? No Problem! – Amorphous and Nanomaterials Research at ISIS

10:55 – 11:20 Milen Gateshki, PANalytical B.V.
X-ray scattering studies of nanocrystalline and amorphous materials using high-energy X-rays on a laboratory system

11:20 – 11:45 Nicholas Funnell , University of Oxford
Reverse Monte Carlo modelling of low-dimensional materials


10:15 – 11:15 PL005 A graphical tool guiding macromolecular structure solution (Liz Potterton & Jon Agirre, CCP4I2)
11:15 – 12:15 Visualizing macromolecular structures with CCP4MG outside and from witih CCP4I2

Thursday 2 April 12noon to 1:30pm – Microsymposia
BSG Symposium: Low-resolution refinement
Chair: Keith Wilson (York)
Lecture Theatre PL001

12:00 – 12:40 Steven Johnson, University of Oxford
Through the Distorted Looking Glass: tales of low resolution refinement

12:40 – 13:05 Huw Jenkins, University of York
Determination of the structure of the capsid protein from bacteriophage SPP1

13:05 – 13:30 Eleanor Dodson, University of York
Special Interpretation Issues for Low Resolution Refinement


CCG Discussion Session: Would you publish this?
Chair: Bill Clegg (University of Newcastle), Co-chair: Gary Nichol (University of Edinburgh)
Lecture Theatre PX001

Larry Falvello, University of Zaragoza

This session will have an unusual format. After an opening talk by Prof Larry Falvello from the points of view of a crystallographer, author, and editor, anyone present can briefly describe one or more structural results that raise the session title question for the audience to discuss, with the aim of constructive rather than negative criticism. We particularly encourage submissions from Young Crystallographers. Problems might include charge imbalance or other chemical issues, low resolution or data completeness, tricky disorder, highly restrained models,
residual electron density and other artefacts, etc. A formal abstract is not required, but please contact the session organisers in advance of the meeting (as soon as possible!) if you wish to contribute; we will request 1–3 slides for concatenation into a single session presentation.


IG & PCG Joint Symposium: Amorphous Materials, Nanomaterials and Liquids (Part 2)
Chairs: Christoph Salzmann (University College London) and Spoorthi Dharmayat (LGC Group).
Lecture Theatre PL002
See Part 1 above for details

12:00 – 12:40 Fiona C. Meldrum, University of Leeds
Structure and Crystallization of Amorphous Calcium Carbonate

12:40 – 13:05 Sylvia McLain, University of Oxford
The essential role of water in the structure of biomolecules in solution

13:05 – 13:30 Neal Skipper, UCL
Neutron diffraction studies of aromatic interactions in liquids


12:00 – 13:30 Biological molecules: CCP4 Data processing