Please click the links below to jump to the corresponding sections in the programme.

Monday 10 April, 2017       Wednesday 12 April, 2017
Young Crystallographers Group (YCG) Meeting       08:45 - 09:30 IG Plenary
13:30 - 15:00 YCG Session 1       10:15 - 11:45 Phase Transitions (IG/CCG)
15:45 - 17:45 YCG Session 2       10:15 - 11:45 Complementary Techniques (CCG/PCG)
18:30 - 19:00 YCG Session 3: Flash Poster Presentations       10:15 - 11:45 Multidisciplinary Protein Structural Analysis (BSG)
          15:30 - 17:00 Crystallography of Minerals and Planets (PCG)
Tuesday 11 April, 2017       15:30 - 17:00 Multi-Component Crystals (CCG)
08:45 - 09:15 Parkin Lecture       15:30 - 17:00 Advances and Challenges in Drug Discovery (BSG)
09:15 - 11:15 YCG Session 4: How the Other Half Live       15:30 - 17:00 Workshop
          17:10 - 18:00 Bragg Lecture
Main Meeting        
11:30 - 12:15 Lonsdale Lecture       Thursday 13 April, 2017
13:30 - 14:15 CCG Plenary       08:45 - 09:30 BSG Plenary
14:20 - 15:50 Extreme Conditions (PCG)       10:15 - 11:45 New Insights into Old Problems (PCG)
14:20 - 15:50 Computational Approaches (CCG)       10:15 - 11:45 Extended Materials (CCG)
14:20 - 15:50 Anti-Microbial Targets (BSG)       10:15 - 11:45 Tackling Cancer: New Approaches to Therapy (BSG)
16:35 - 18:05 Order/Disorder (PCG)       10:15 - 11:45 Workshop
16:35 - 18:05 Chemical Insights from Charge Density (CCG)       12:00 - 13:30 Ad-hoc Session (PCG)
16:35 - 18:05  Extracellular Matrix and Cell Adhesion (BSG)        12:00 - 13:30 Would You Publish This? (CCG/YCG)
18:15 - 19:00 PCG Plenary        12:00 - 13:30 Multiprotein Complexes (BSG)
19:00 - 21:00 Scientific Poster Viewing and Buffet          

Monday 10 April, 2017

Young Crystallographers Group (YCG) Satellite Meeting

13:00 – 15:00

YCG Session 1

Chair: Claire Hobday (University of Edinburgh)

13:00 – 13:30: Plenary - Stefan Kaskel (Technische Universität Dresden)
Structural Flexibility in Crystalline Metal-Organic Frameworks

13:30 - 13:45: TM Rosevare (University of Sheffield)
Solvent-dependent phases and phase transformations of a 2D halogen-bonded network

13:45 - 14:00: MN Bin Mohd Najib (University of Durham)
The complex hydration behaviour of sodium diatrizoate

14:00 - 14:15: ND Nisbar (Manchester Institute of Biotchnology)
Application of fragment-based drug discovery on Mycobacterium tuberculosis orphan cytochrame

14:15 - 14:45: RA Lunt (University of Bath)

Seeding in multi-component continuous crystallisation for solid form selectivity 

14:30 - 14:45: WM Hützler (Goethe-University Frankfurt am Main)

Uncovering a new synthon for application in crystal engineering: the triply hydrogen-bonded ADA–DAD N—H···S/N—H···N/N—H···O synthon

14:45 - 15:00: MG Reeves (The University of Edinburgh)

Application of the Bond Valence Method in the Validation of Oxidation States in the CSD



15:45 – 17:45

YCG Session 2

Chair: Sam Horrell (University of Essex)


15:45 – 16:15: Plenary - Simon Coles (University of Southampton)
BCA Education and Outreach: Why, What, How…


16:15 - 16:30: DP Ottewell (Diamond Light Source)

Harder, Better, Faster, Automatic: New Tools for Powder Diffraction Analysis


16:30 - 16:45: MK Corpinot (UCL)

On the predictability of molecular crystals - view from the bench


16:45 - 17:00: A Bin Abd Aziz (University of Sheffield)

Structural Studies on Deamidase Toxins


17:00 - 17:15: HR Green (Heriot-Watt University)

Understanding the host: guest chesmistries of mechanochemical and conventionally synthesised porous materials


17:15 - 17:30: P Lucaioli (University of Lincoln)

Multicomponent crystals of leucine-leucine dipeptides


17:30 - 17:45 HLB Boström (University of Oxford)
Columnar Shifts as Symmetry-Breaking Degrees of Freedom in Molecular Perovskites


18:30 – 19:00

YCG Session 3: Flash Poster Presentations

Chairs: Natalie Johnson (University of Newcastle), Alex Cousen (University of Bath)


Tuesday 11 April, 2017

08:45 - 09:15
Parkin Lecture

Briony Yorke (Universität Hamburg)

Listen to the data


09:15 – 11:15

YCG Session 4: How the Other Half Live

Chairs: Charlie McMonagle (University of Edinburgh) 


This educational session aims to unite the fields of chemical, physical and biological crystallography. Three invited speakers will discuss their scientific approaches and point the way towards a brave new world of enlightenment and mutual understanding. 


09:15 - 09:35: Keynote (1) Matthias Gutmann (Isis) 
Single crystal diffuse scattering

09:35 - 09:55: Keynote (2) Helen Playford (ISIS)

Total scattering: crystallography going local!

09:55 – 10:15: Keynote (3) Jane Endicott (University of Newcastle)
Protein crystallography: a tool to inform basic bioscience and drug design


10:15 – 10:30: D Watkins (University of Sheffield)
Continuous flexibility of a hexagonal metal-organic framework

10:30 – 10:45: P Maffetone (University of Oxford)
Protein structure determination by bayesian reverse Monte Carlo

10:45 - 11:00: HS Geddes (University of Oxford)
Characterising Amorphous Pharmaceuticals Using PDF Methods


11:00 - 11:15: DB Barret (University of Oxford)
Specific radiation damage investigation of DNA crystals


Main Meeting

11:30 – 12:15
Lonsdale Lecture

Kay Diederichs (Universität Konstanz)

Towards a better understanding of (non-)isomorphism in macromolecular crystallography


13:30 – 14:15
CCG Plenary

Santiago Alvarez (Universitat de Barcelona)

Transition metal coordination polyhedra: shape, spin and secondary bonding


14:20 – 15:50
Extreme Conditions (PCG)
Chair: Alex Gibbs (ISIS)

Working at extreme conditions can often provide critical access to particular areas of phase space and therefore deep insight into the behaviour of materials, along with surprises not predicted by current theory. The session will cover scientific and technological developments across a wide range of extreme experimental conditions such as high magnetic field, high temperature, low temperature and high pressure.

14:20 - 14:50: Keynote: Stephen Blundell (University of Oxford)
Muon-spin rotation in extreme conditions

14:50 - 15:10: H H-M Yeung (University of Oxford)
When anomalous mechanics are hidden: a supramolecular mechanism for negative linear compressibility

15:10 – 15:30: G Nilsen (ISIS Neutron and Muon Facility)
My misadventures with magnets: spin waves in square lattice compounds

15:30 – 15:50: L Clark (University of Liverpool)

Low-Temperature Spin Liquid Behaviour in the Triangular-Honeycomb XY Antiferromagnet, TbIno3


14:20 – 15:50
Computational Approaches (CCG)
Chairs: Anthony Reilly (Dublin City University), Krešo Bučar (UCL)

The session will highlight computational methods in crystallography, crystal chemistry, materials science and crystal engineering. Emphasis will be on computational approaches aiding crystal-structure prediction and elucidation, structure-property correlations and predictions of physicochemical properties of organic, metal-organic and inorganic materials.

14:20 - 14:50: Keynote: Colin Seaton (University of Bradford)
Replicate, Divide, Mutate, Survive: Applying Differential Evolution Optimisation to Crystals

14:50 – 15:10: WA Slawinski (Science and Technology Facilities Council)
Layered Double Hydroxides: How can we model structural disorder by X-Ray Powder Diffraction?

15:10 – 15:30: A Maloney (The Cambridge Crystallographic Data Centre)
Structural properties from structural formulae - what can we learn from solid form landscapes?

15:30 – 15:50: D Braun (University of Innsbruck)
Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine


14:20 – 15:50
Anti-Microbial Targets (BSG)
Chair: Lydia Tabernero (University of Manchester)

Infectious diseases are still a major health burden worldwide and the increase of antimicrobial resistance to current therapies poses a serious threat for their eradication. The session will focus on new targets and new approaches to tackle these important challenges.

14:20 - 14:50: Keynote: Andrew Munro (University of Manchester)
Targeting pathogen P450 enzymes using fragment screening approaches

14:50 – 15:10: John Rafferty (University of Sheffield)
Investigating the hemerythrin proteins of Campylobacter jejuni

15:10 – 15:30: Natalie Tatum (Northern Institute for Cancer Research)
New leads for tuberculosis booster drugs by structure-based drug discovery

15:30 – 15:50: Kangsa Amporndanai (University of Liverpool)
One target for two parasitic diseases, the structural study of cytochrome bc1 for malaria and toxoplasmosis drug development


16:35 – 18:05
Order/Disorder (PCG)
Chair: Helen Playford (ISIS)

Structural disorder can be a material’s defining feature. It can influence properties and applications, and change our understanding of fundamental physics. This session celebrates the order within disorder, with potential topics including (but not limited to): the structure of nanomaterials, single crystal diffuse scattering, pair distribution function analysis, self-assembly, low-dimensional materials, disordered magnetism, materials with anomalous physical properties, and so on. Studies that illustrate the challenges of dealing with complex materials are particularly welcome in this session.

16:35 - 17:05: Keynote: Matthew Blunt (UCL)
Two-dimensional molecular networks: from random tilings to covalent-organic frameworks

17:05 – 17:25: H Duncan (University of Edinburgh)
Using the reverse Monte Carlo method and total scattering to model disorder in ferroelectrics

17:25 – 17:45: M Moore (Royal Holloway University of London)
Optical and X-ray topographic studies of dislocations, growth-sector boundaries and stacking faults in synthetic diamonds

17:45 – 18:05: CS Coates (University of Oxford)
Ice-like disorder and diffuse scattering in Cd(CN)2


16:35 – 18:05
Chemical Insights from Charge Density (CCG)
Chairs: Hazel Sparkes (University of Bristol), Graham Tizzard (University of Southampton)

The session will examine approaches to obtain insights into chemical processes and properties through analysis of the electron density. The aim is to include results obtained using both experimental X-ray diffraction data and theoretical methods such as charge density analyses, Hirshfeld surfaces or PIXEL calculations to obtain a more detailed understanding of the charge distribution in the crystal structure.

16:35 – 17:05: Keynote: Simon Parsons (University of Edinburgh)
The role of electron density in structure interpretation

17:05 – 17:25: L Mapp (University of Southampton)
Understanding Pharmaceutical Co-crystal Properties via Charge Density

17:25 – 17:45: C Stubbs (University of Bath)
Tuning the Chemical Properties of Pt(II) Pincers by Systematic Manipulation of Orbital Interactions: A Computational and Synthetic study

17:45 – 18:05: C Wilson (University of Glasgow)
Exploring secondary bonding in neutral Ge(II) complexes


16:35 – 18:05
Extracellular Matrix and Cell Adhesion (BSG)
Chair: Jordi Bella (University of Manchester)

This session will focus on recent developments on the structural biology of extracellular matrix proteins and cell adhesion molecules including crystallographic analysis of their biosynthesis and molecular assembly mechanisms, processing, secretion and extracellular matrix deposition, and cell-extracellular matrix interactions.

16:35 - 17:05: Keynote: David Hulmes (CNRS, Lyon)
Structural mechanisms of intra- and extracellular assembly of fibrillar collagens

17:05 – 17:35: MW Bowler (Grenoble Oustation)
Architecture of the Deinococcus radiodurans cell envelope

17:35 – 18:05: MP Lockhart-Cairns (Wellcome Trust)
Elongated Structure of BMP Regulator BMPER Works in Concert with Twisted Gastrulation in Inhibit BMP Signalling


18:15 – 19:00
PCG Plenary

Sharon Ashbrook (University of St. Andrews)
Investigating disorder and dynamics in solids using NMR spectroscopy


19:00 - 21:00
Poster Session (Lica Building)
Buffet dinner, exhibition and posters


Wednesday 12 April, 2017

08:45 – 09.30
IG Plenary

David Rugg (Rolls Royce)
Crystallography for aerospace and nuclear sectors: an industrial perspective of the next decade


10:15 – 11:45
Phase Transitions (IG/CCG)
Chair: Tony Bell (Sheffield Hallam University; IG), Katharina Edkins (University of Durham; CCG)

The session will discuss phase transformations, including characterisation techniques and associated modelling. The aim is to discuss a broad range of chemical and materials systems under a variety of environmental conditions. Relevant abstracts are invited from all areas of the community.

10:15 - 10:45: Keynote Quanshun Luo (Sheffield Hallam University)
Applications of quantitative X-ray diffraction in advanced materials research

10:45 - 11:05: JA Foster (University of Sheffield)
Liquid Exfoliation of Functionalised Layered Metal-Organic Frameworks to Nanosheets

11:05 - 11:25: AJP Cousen (University of Bath)
Preparation, characterisation and preferential crystallisation of enantiomeric multi-component materials (MCMs): the case of naproxen and 2-aminopyridine

11:25 - 11:45: Z Skoko (Universty of Zagreb)  
One step closer to solving a mystery – structural and theoretical study of the thermosalient phenomenon


10:15 – 11:45
Complementary Techniques (CCG/PCG)
Chairs: Elliot Carrington (University of Sheffield; CCG), Emma McCabe (University of Kent; PCG)

Significant developments have recently been made to characterise crystalline and non-crystalline materials using techniques other than diffraction. Such methods are often especially valuable for materials whose behaviour is affected by local structure or disorder. The session will focus on complementary characterisation methods such as spectroscopy, and insights from theory and physical properties, including work from both chemical and physical crystallography backgrounds.

10:15 - 10:45: Keynote: Paul Hodgkinson (University of Durham)
Using NMR and first-principles calculation to understand disorder in molecular organic solids

10:45 - 11:05: CM Widdfield (Durham University)
Crystal Structure Databases and NMR Crystallography: The Potential for Structure Distinctions and Verifications of Organics

11:05 - 11:25: MT Wharmby (Diamond Light Source)
Bend It Like Bragg - Understanding Reversible Amorphous to Crystalline Phase Transitions in MOFs

11:25 - 11:45: CD Jones (Durham University)
Just add water: exploiting hydration to unlock new self-assembly pathways


10:15 – 11:45
Multidisciplinary Protein Structural Analysis (BSG)
Chair: Clair Baldock (University of Manchester)

Understanding the structure-function relationships of complex biological systems usually requires data obtained from several structural techniques that provide complementary insight into the biological problem. This session will look at recent developments on the combination of crystallographic analysis with techniques such as small angle X-ray scattering, NMR, electron microscopy or electron paramagnetic resonance, amongst others.

10:15 - 10:45: Keynote: Stephen Muench (University of Leeds)
Combining electron microscopy and X-ray crystallography to guide structure based drug design

10:45 - 11:05: J Bella (University of Manchester)
Combining SAXS, hydrodynamic measurements, and torsion-angle molecular dynamics for the structural analysis of macromolecular flexibility in solution

11:05 - 11:25: S Horrell (University of Essex)
Variable temperature serial crystallography on single crystals: making reaction mechanism movies

11:25 - 11:45: B Van Beusekom (Netherlands Cancer Institute)
Improving low-resolution protein structure models with knowledge-based and homology-based hydrogen bond restraints


15.30 – 17.00
Crystallography of Minerals and Planets (PCG)
Chair: Anthony Phillips (Queen Mary)

Crystals are ubiquitous throughout our world and beyond it; we will focus in this session on the many applications of crystallography to Earth and planetary science. This might include experimental and computational studies of structure under geological conditions, at extremes of temperature and pressure; analysis of minerals with terrestrial or extra-terrestrial origins; and even remote crystallography from space missions.

15:30 - 16:00: Keynote: Simon Redfern (University of Cambridge)
From Ångstroms to Astronomical Units - understanding planetary processes from the atoms up

16:00 – 16:20: M Dunstan (University of Cambridge)
Combined in silico and experimental screening of materials for carbon capture

16:20 – 16:40: A Herlihy (Diamond Light Source)
Thermal processing of interstellar silicate analogues

16:40 – 17:00: D Fortes (Science and Technology Facilities Council)
Metastable mineralogy of quenched cryomagmatic liquids


15.30 – 17.00
Multi-Component Crystals (CCG)
Chairs: Gareth Lloyd and Hayley Green (Heriot-Watt University)

The session aims to highlight research on multi-component crystalline systems including co-crystals, solvates, hydrates, and inclusion compounds. Of particular interest is understanding structure-property relationships in such materials through their design and characterisation.

15:30 - 16:00: Keynote: Krešo Bučar (UCL)
Engineering molecular crystals: backbreaking, yet gratifying

16:00 - 16:20: K Edkins (Durham University)
Substituent influence on self-assembly of pharmaceutical drug compounds

16:20 - 16:40: N Blagden (University of Lincoln)
Crystal growth considerations for crystal engineering

16:40 - 17:00: C McMonagle (University of Edinburgh)
Gas uptake within fullerene stabalised phthalocyanine nanoporous molecular crystals


15.30 – 17.00
Advances and Challenges in Drug Discovery (BSG)
Chair: Martin Noble (University of Newcastle)

Recent years have brought the development of different approaches in drug development leading to more specific and sophisticated targeted therapies. Structure-based fragment methodologies together with protein-protein interaction inhibitors are now generating new opportunities for drug development. The session will focus on new advances and challenges in drug discovery and how structural analyses support their development.

15:30 - 16:00: Keynote: Rod Hubbard (Vernalis Research & University of York)
A life in pieces: fragments for drug discovery and chemical biology

16:00 - 16:30: JA Read (Astrazeneca)
Use of structure and biophysics to investigate target validity in a new paradigm in cancer therapy

16:30 - 17:00: F von Delft

15.30 – 17.00

15:30 - 16:00: H Playford (Rutherford Appleton Laboratory)
Introduction to PDF

16:00 - 16:20: M Wharmby (Diamond Light Source Ltd)
Measuring PDFs at neutron and synchroton sources

16:20 - 16:40: H Geddes (University of Oxford)
Measuring PDFs in-house

16:40 - 17:00: D Keen (Rutherford Appleton Laboratory)
Small box vs big box modelling pros and cons


17:10 – 18:00
Bragg Lecture

Mike Glazer (University of Oxford)
The wondrous world of perovskites


Thursday 13 April, 2017

08:45 – 09:30
BSG Plenary

Professor Erhard Hohenester (Imperial College)
Structural biology of cell adhesion to laminin


10:15 – 11:45
New Insights into Old Problems (PCG)
Chair: Mark Senn (University of Oxford)

The session aims to present work that brings new structural insights into long-standing problems, where new methodology or unconventional techniques have been used to tackle problems which have conventionally been viewed as insoluble or, where the study of new materials has led to old problems being re-evaluated. Abstract submission is encouraged from a broad range of scientific areas.

10:15 - 10:45: Keynote: Abbie McLaughlin (University of Aberdeen)
The Structure and Electrical Properties of Complex Hexagonal Perovskites

10:45 - 11:25: L Owen (University of Cambridge)
Analysis of short-range orde in Cu3Au using X-ray pair distribution functions

11:05 - 11:25: C Romao (University of Oxford)
Elastic and vibrational origins of thermal expansion anisotropy in flexible framework materials

11:25 - 11:45: A Jarvis (University of Birmingham)
Introduction of oxanions in pervoskite and related systems


10:15 – 11:45
Extended Materials (CCG)
Chairs: Helena Shepherd (University of Kent), Jonathan Foster (University of Sheffield)

Designing and synthesising extended materials with a desired topology remains an outstanding challenge in crystal engineering. Understanding how to control the assembly, and ultimately the properties, of such materials requires insights from a wide range of techniques alongside crystallography. The session welcomes contributions from speakers working with a diverse range of materials.

10:15 - 10:45: Keynote: Neil Champness (University of Nottingham)
Molecular Organisation: Working with Molecules on the Nanoscale

10:45 - 11:05: SB Wiggin (CCDC)
Knowledge-Based Approaches to Metal-Organic Frameworks

11:05 - 11:25: AR Overy (University of Oxford)
Extreme cooperative swelling in topologically disordered fibre entanglements 

11:25 - 11:45: T Easun (Cardiff University)
Dynamic Behaviour in Microporous Materials


10:15 – 11:45
Tackling Cancer: New Approaches to Therapy (BSG)
Chair: Aude Echalier (University of Leicester)

Cancer is a multifactorial complex set of diseases that respond to a number of environmental and intrinsic factors. Understanding the molecular basis of different types of cancer is essential to progress towards better treatments. The session will focus on new potential targets for cancer therapy as well as recent advances on the development of protein inhibitors of known targets.

10:15 - 10:45: Keynote: Jane Endicott (University of Newcastle)
CDK structures reveal unique and conserved features: lessons for drug design

10:45 - 11:05: M Richards (University of Leeds)
Structural basis of N-Myc destabilization by Aurora-A kinase inhibitors

11:05 - 11:25: P Canning (University of Oxford)
Accidental and intentional inhibition of the Discoidin Domain Reception

11:25 - 11:45: TBC


10:15 – 11:45

10:15 - 10:45: N Funnell (Rutherford Appleton Laboratory)
PDF intro recap/planning for an experiment

10:45 - 11:05: H Playford (Rutherford Appleton Laboratory)
Cautionery tales of data analysis

11:05 - 11:45: Questions and answers


12:00 – 13:30
 Distortions and Dynamics (PCG)

Chair: Jan-Willem Bos (Heriot-Watt University), Nick Funnell (ISIS Neutron and Muon Facility)

This session arises from common themes drawn from submitted abstracts to the ‘ad-hoc’ topic. Structural mobility and flexibility underpins much of the world of functional materials - whether this be subtle distortions of polyhedra, or large-scale atomic/ionic mobility through a crystal lattice, that ultimately give rise to function. This session aims to highlight such materials and the means by which we measure and model their structures.

This session is set aside to encourage presentation of the latest results that may not fit within the other session topics. Abstracts are invited from any area of physical crystallography.

12:00 – 12:30: Keynote: Phoebe Allan (Diamond Light Source)
Lithium and sodium storage mechanisms in alloying anodes for rechargeable batteries: insights from local structure characterisation

12:30 – 12:50: J Cumby (University of Edinburgh)
Gaining Insight from Polyhedral Distortion

12:50 – 13:10: AE Phillips (Queen Mary, University of London)
Cation dynamics in framework materials

13:10 – 13:30: J Claridge (University of Liverpool)
Crystal Chemistry and Symmetry based approaches to new multiferroics : controlling properties through chemistry


12:00 – 13:30
Would You Publish This? (CCG/YCG)
Chairs: William Lewis (University of Nottingham; CCG), Claire Hobday (University of Edinburgh; YCG)

This interactive session will discuss problematic crystal structures that can be hard to interpret and publish. After the opening keynote talk, the session is open for anyone to describe structural results that raise the session title question. The audience will discuss, with the aim to provide constructive advice. Problems might include charge imbalance or other chemical issues, poor resolution or data completeness, complicated disorder, highly restrained models, unexplained residual electron density, 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; 1-3 slides will be requested for concatenation into a single session presentation. Contributions from YCG members are particularly encouraged.

12:00 - 12:30: Keynote: Iñigo J. Vitórica-Yrezábal (University of Manchester)
Is it or is it knot publishable?

12:00 – 13:30
Multiprotein Complexes (BSG)
Chair: Steve Prince (University of Manchester)

Multiprotein complex formation is at the centre of critical biological processes such as macromolecular assembly, receptor-ligand recognition, or host-pathogen interactions. Crystallographic analysis of these complexes remains a challenging problem due to technical complexity that starts at the molecular biology level and extends all the way to the structure determination. This session will look at recent representative examples of crystallographic analyses of multiprotein complexes, the difficulties encountered, and the approaches taken to overcome them.

12:00 - 12:30: Keynote: Mark Banfield (John Innes Centre)
Neutralising cereal killers: Engineering plant immune receptors to help feed the world

12:30 - 12:50: L Tabernero (University of Manchester)
Structural basis for the regulation of endosomal pathways by the tumour suppressor HD-PTP

12:50 - 13:10: I Tews (University of Southampton)
Lysine relay mechanism coordinates intermediate transfer in vitamin B6 biosynthesis

13:10 - 13:30: C Bisson (University of Sheffield)
The mechanism of formaldehyde-sensing in the ttranscriptionalregulator FrmR