Monday 26 March 2018
Young Crystallographers Group (YCG) Satellite Meeting
YCG Sessions 1-3 will showcase the work of the next generation of crystallographers from across the BSG, CCG, PCG and IG. We aim to provide new researchers (undergraduate to postdoctoral level) with the opportunity to present their work in a relaxed, friendly environment and to encourage discussion of their work.
YCG Session (1): YCG Presentations
Chair: Matthew Dunstan (University of Cambridge)
Plenary: Serena Corr (University of Glasgow)
YCG Session (2): YCG Presentations: Failing badly - of all the things that can go wrong in macromolecular crystallography
Chair: Sam Horrell (University of Hamburg)
Plenary: Ivo Tews (University of Southampton)
YCG Session (3): Flash poster presentations
Chair: Alex Cousen (University of Bath)
Tuesday 27 March 2018
Parkin Lecture: Speaker details to be confirmed
YCG Session (4): When crystals go wrong
Crystals, the cause of and solution to all of the problems in your PhD. Whether your crystals consist of great big molecules, great small molecules or something in between we have all experienced problems with our crystals at some point. This session aims to unite the worlds of macromolecular and small molecule crystallography against a common enemy, misbehaving crystals, and give you some tips and tricks to help make them behave.
Chair: Claire Hobday (University of Bath)
The good, the bad and the ugly: macromolecular crystals in all their glory
Prof. Elspeth Garman (University of Oxford)
Interesting problems: aperiodicy, homometry and twining in materials
Dr John Claridge (University of Liverpool)
Bill Clegg (Newcastle University)
Prof. Nicola Spaldin (ETH Zurich)
Computational crystallography (PCG)
Chair: John Claridge (University of Liverpool)
Computational techniques are important in both materials discovery and the understanding of the origin of their physical properties, particularly when combined with crystallographic studies. This session is devoted to computational structure prediction and materials “design” as well as the combination of computational techniques with experimental studies.
Chemistry in action (time resolved crystallography) (CCG)
Chair: Claire Murray (Diamond Light Source)
The inherently active nature of chemical reactions means crystallography is perfectly placed to (quit literally) shed light on how molecules move, bonds break and structures stretch or shrink. This session will explore cutting edge experiments being explored in labs and at central facilities as well as advances in in situ insight.
Membrane and multi protein complexes (BSG)
Chair: Alex Cameron (University of Warwick)
Ferroics and multiferroics (PCG)
Chair: Mark Senn (University of Oxford)
Ferroics are a technologically important class of materials that include ferromagnets, ferroelectrics, and ferroelastics. This session is devoted to experimental and theoretical studies that explore the relationship between structure and ferroic properties. Abstracts for talks exploring the coupling between different ferroic orderings in multiferroic materials are particularly encouraged.
Keynote: Phillipe Ghosez (University of Liege)
MOFS: Molecular machines and rotaxanes (CCG)
Chair: Stephen Moggach (University of Edinburgh)
Following the Nobel Prize awarded to Feringa, Sauvage and Stoddart in 2016, this session will highlight recent advances in the area of molecular machines. These fascinating materials and their properties will be the cornerstone of the session, highlighting the role of crystallography in the analysis and development of this research area.
Crystallisation of macromolecules (BSG)
Chair: Naomi Chayen (Imperial College)
The past two decades have seen remarkable advances in the miniaturisation, automation and analysis of crystallization experiments. However, production of high quality crystals of proteins and other bio macromolecules persistently remains a major hurdle to structure determination. The focus of this session is on strategies, techniques and tools for obtaining useful crystals for x-ray crystallography.
Keynote: Terese Bergfors (Uppsala University)
Prof. Ilme Schlichting (MPI Heidelberg)
Buffet supper, exhibition and poster viewing
Wednesday 28 March 2018
Prof. Susan Reutzel-Edens (Eli Lilly)
Chair: Mike Glazer (University of Oxford)
The study of perovskites has been of increasing interest in the last 30-40 years, since they show such a large range of useful physical properties. The number of publications has been growing exponentially (approximately 22400 in 2016!). The latest discoveries centre around the discovery that so-called hybrid perovskites show a highly efficient photovoltaic effect, thus making them candidates as inexpensive solar cells. This session is devoted to the structures and properties of perovskites and perovskite-related materials.
10:15-10:45, Keynote: Patrick Woodward (Ohio State University).
Surfaces and polymorph selection (CCG)
Chair: Iain Oswald (University of Strathclyde) and Cheryl Doherty (Pfizer)
Surfaces play a significant role in phase transformations and isolation of new polymorphic forms of materials. Whether it is through nucleation of pharmaceuticals on heterogeneous surfaces, or through the use of seeds to isolate new polymorphic forms, surfaces and their interaction with the molecule of interest pose key questions that are fundamental for us to manipulate the solid state. This session will explore the advances in our understanding of the role of surfaces on the isolation of particular polymorphs.
Structural dynamics and time-resolved crystallography (BSG)
Chair: Mike Hough (University of Essex)
Macromolecular crystallography typically provides structures that are averaged over many molecules and over the time taken to measure the diffraction data. However, proteins are dynamic, sample many functionally-relevant conformations, and undergo time-dependent structural change, e.g. through an enzymatic cycle or signalling pathway. This session will focus on the exciting science made possible by developments in structural dynamics and time-resolved X-ray crystallography using synchrotron and free-electron laser sources. Contributions describing these and other structural time-resolved methods or computational simulations are welcomed.
Functional materials (PCG)
Chair: Helen Playford (Warwick/ISIS)
Much of current research effort in materials science is targeted towards improving functional materials to meet the increasingly complex demands of modern society. However, this can only be done in a rational manner if the structural origins of desirable properties are understood. The focus of this session is on the use of state-of-the-art crystallography to determine structure/property relationships in functional materials, including catalysts, batteries, fuel cells, etc.
Hydrates and solvates in pharmaceuticals (IG)
Chair: Helen Blade (AstraZeneca) and Spoorthy Dharmayat (GSK)
Crystalline solvates or hydrates are frequently encountered within the pharmaceutical field and the development of functional medicines requires the need for a thorough understanding of their structural aspects along with the mechanisms of their formation and desolvation. The aim of this session is to link the critical factors important in building an understanding of solvated systems to mitigate the problems encountered when developing a solvate or a material that readily solvates. Such an understanding can be used to devise control strategies during handling, processing and storage to ensure that the desired functionality of the medicine can be achieved and maintained.
New instrumentation (BSG)
Chairs: Pierre Aller (Diamond Light Source) and Anna Warren (Diamond Light Source)
Crystallisation is often the bottleneck when it comes to obtaining a crystallographic structure, due to the difficulties in obtaining crystals of suitable size for diffraction experiments. To overcome issues of getting decent sized crystals or crystals in the first instance, new instrumentation and techniques are being developed to help the user community get the most out of their samples. New beamlines at synchrotrons are maturing to accommodate smaller and smaller crystals for either regular crystallography or serial crystallography. XFEL instruments, cryoEM and microED are becoming more popular as either an alternative to regular crystallography or to obtain complementary data. This session will focus on the scientific opportunities offered by the development of new instrumentation, and how these are aiding the crystallographic community.
15:30-16:00, Keynote: Tim Grüene (Paul Scherrer Institute)
Prof. Eleanor Dodson (University of York)
Thursday 29 March 2018
Prof. Jonathan Nitschke (University of Cambridge)
Neutron and synchrotron techniques (PCG)
Chair: Anthony Phillips (Queen Mary University of London)
The range of experiments available at central facilities goes far beyond traditional diffraction measurements. This session will focus on techniques that take advantage of modern instruments and enhance or complement our understanding of crystallographic data. Such techniques might include magnetic X-ray scattering, anomalous scattering, small-angle scattering, total scattering, and X-ray and neutron spectroscopy.
Electron diffraction (CCG)
Chair: Andrew Stewart (University of Limerick)
This session will explore the application of electron diffraction techniques to solving a broad range of crystallographic problems for small molecule crystallographers. Electron diffraction is a very versatile tool, with multiple modes which can be utilised to explore the nano world. Electron diffraction tomography (EDT) mimics X-ray crystallography at the nanoscale for ab initio structure solution of unknown crystals. Nano beam diffraction (NBD) can be used to identify individually nano scale crystals, whereas convergent beam electron diffraction (CBED) enables the study of crystal defects and accurate determination of crystal symmetries. While scanning electron diffraction (SED) facilitates the study of polycrystalline materials, via mapping of grain orientations, identification of multiple phases in a specimen, as well as stress and strain measurements within crystalline materials.
Protein structure and human disease (BSG)
Chair: Svetlana Anonyuk (University of Liverpool)
Changes in protein structure are associated with many human diseases. Whether studying familial disease, viral invasion or drug resistance, proteins are at the centre of nearly all therapeutic strategies. The focus of this session is on recent discoveries in targeting proteins to alter neurodegeneration in ALS, Alzheimer’s and Parkinson’s diseases, to understand disease mechanisms, to prevent adverse drug reactions, and recover from viral and parasitic invasion or antibiotic resistant bacteria.
Hot topics (PCG)
Chair: Jan-Willem Bos (Heriot-Watt University)
Session covering hot topics in physical crystallography not covered by the other session themes. This could for example focus on new developments in instrumentation and data analysis or studies of “hot” materials.
Service crystallography forum (CCG)
Chair: William Lewis (University of Nottingham)
A large proportion of published crystal structures are collected by service crystallographers. This session will offer an opportunity to share and discuss common issues and best practices encountered in a modern crystallography laboratory.
12:00-12:30, Keynote: Amber Thompson (University of Oxford)
Ligand Binding (BSG)
Chair: Atlanta Cook (University of Edinburgh)
The binding of ligands (peptides, nucleic acids, small molecules) to proteins is essential for the formation of protein complexes, allostery, enzyme catalysis and signalling. In turn, the ability of proteins to bind other molecules very specifically is exploited in drug discovery. Structural studies of ligand bound complexes are essential to understanding the rules of recognition and specificity, which will be the focus of this session.
12:00-12:30, Keynote: Richard Bayliss (University of Leeds)