Scientific Programme

Crystallography News BCA 2020 Spring meeting

06th – 09th April, 2020, University of Leeds

 

Planning is well underway for the 2020 BCA spring meeting to be held in Leeds so please put the dates in your diaries! Details and titles for sessions are given below to give you time to think ahead to the abstract deadlines in January 2020.

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Monday 6th April, 2020

AYCG meeting - 13:00

YCG Plenary – Dr Ehmke Pohl (Durham) 

Virus-X – from bio-prospecting to new structures and functions

The YCG satellite meeting is an opportunity for all early career researchers in the field of crystallography to present their work in a supportive and friendly environment, which will be run by fellow early career scientists.

YCG Research Session – Session 1

(Chairs: Natalie Tatum/Tom Roseveare)

YCG Research Session 2

(Chairs: Elliot Carrington/Charlie McMonagle)

YCG Research Session 3

(Chairs: Aly Abedeldaim/Tom Roseveare)

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Parkin lecture - 17:00

(Chair: Charlie McMonagle)

The Parkin lecture acknowledges the late Dr Andrew Parkin and his commitment to science and teaching. This prize lecture is awarded (announced early 2020) to a member of the YCG community who has demonstrated a passion for crystallography and communicating their research interests to a wider community. This talk, in the past, has covered a wide range of research topics and typically provides an interesting perspective on communicating science to a wider audience.  Speaker to be announced in early 2020.

Tuesday 7th April, 2020

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YCG Plenary – Dr Cheryl Doherty (GSK) – 08:45

Exploring digital design for pharmaceutical solid forms

(Chairs: Elliot Carrington/Charlie McMonagle)

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YCG/IG Session – A Career in Crystallography: Exploring the Interface of Academia and Industry - 09:15

(Chairs: Natalie Johnson/Rachel Wilkinson)

Crystallography can lead to a wide range of exciting and varied careers. The start of this session will feature research talks exploring both academic and industrial research endeavours. This session will also offers a unique question and answer forum to discuss careers in crystallography via a selected panel of crystallographers who have taken different career paths. This session has been designed to provide greater information about the variety of careers available for young crystallographers, with attendees able to ask any and all questions they have about the careers to the panellists.

BCA Main Meeting commences

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Londsdale Lecture- 11:30

Lucy Clark (University of Liverpool)

Quantum Magnetism and Crystallographic Complexity in Mineral Materials

(Chair: Natalie Tatum)

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BSG Plenary Lecture: Rosalind Franklin Centenary Lecture - 13.00-14.10

Professor Gabriel Waksman (UCL/Birkbeck)

Mechanism of effector targeting by the Legionella type IV secretion system

(Chair: tbc)

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PCG: Biominerals & biomaterials – 14:20-15:50  

Keynote: Melinda Duer (Cambridge)

The Bare Bones of Biomineralization: new insights into bone mineral composition, structure and formation

(Chair: Julia Parker, Diamond)

From the exquisite morphologies of coccoliths and the incredible hierarchical architecture of bone, to the engineering of implants and joint replacements, the structure of biominerals and biomaterials plays an integral role in determining their properties and function. This session will examine the importance of structure in both natural systems and biomedical devices, explore how their composition and assembly controls physical properties and look at how this can be exploited in the development of novel bioinspired materials.

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CCG: Advances in Software for Crystallography - 14:20-15:50

Latest and exciting developments happening in crystallographic software

Keynote: Mairi Haddow (Heriot-Watt)

Can a solution for disordered molecules be automated?

(Chair: Lucy Saunders, Diamond)
This session aims to reveal the latest and exciting developments happening in crystallographic software. We encourage abstracts from those in the community working on software for chemical crystallography research. We want to know about the latest tools on offer. This could be in the areas of data processing, structure refinement, property calculation or structure investigation to name a few.

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BSG: Structure-based drug design - 14.20-15.50

Keynote: Dr Pamela Williams (Astex Pharmaceuticals)

Structure-based drug discovery: how did we get here and where are we going?

(Chair: Professor Jane Endicott, Newcastle)

Protein structures can assist drug development at all stages of the discovery pipeline, from choosing targets, through identifying hit matter, to supporting iterative medicinal chemistry to enhance potency, pharmacokinetics and pharmacodynamics.  Historically, structure-based drug design has addressed well characterised active sites by identifying potential molecular interactions to inform subsequent chemical synthesis.  Application of this approach has already contributed to the development of many potent and selective drugs. However, molecular targets with clear disease linkage can be extremely difficult to find, and for this reason more is being asked of structures in drug discovery campaigns. Examples of these new contributions include characterising and capturing biologically relevant protein conformations to help in the targeting of allosteric sites, and identifying novel classes of target that depend on protein-protein and protein-DNA/RNA/lipid interactions. The keynote lecture will review key advances in the field over the last decade and future possible directions while reflecting on what a drug discovery campaign looks like from the structural biologist’s point of view.

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PCG: Entropy & structure – 16:35-18:05

Keynote: Xavier Moya (Cambridge)
Giant caloric effects near structural phase transitions
(Chair: Anthony Phillips, Queen Mary University London)
In recent years, entropy has become an explicit target of materials design and synthesis: configurational and magnetic entropy can stabilise materials' structures or form the basis of their functionality. Understanding such disorder requires a variety of experimental and computational techniques drawn from the conventional crystallographic arsenal and beyond. In this session we welcome talks on all aspects of order and disorder: quantifying, designing, and exploiting entropy for materials ranging from high-entropy alloys to calorics.

 

CCG: Electron crystallography – 16:35-18:05

Keynote: Lukas Palatinus (The Czech Academy of Sciences)

Structure refinement from 3D electron diffraction: where are the limits?

(Chair: Simon Parsons, Edinburgh)

Electron diffraction is one of the mostly rapidly developing and exciting areas of crystallography. The publication of a number of recent papers describing its application in chemical crystallography has led to a great deal of comment and anticipation in the chemical community. The technique enables crystal structures to be obtained from samples with dimensions of the order of the few microns, or even 100s of nanometres.  The strength of the interaction between electrons and matter that enables such small crystals to be studied carries with it the problem of multiple scattering, meaning that the kinematical model which has been so successful for X-ray and neutron diffraction no longer applies, and dynamical effects need to be taken into account. This session will give an overview of the most recent advances in the field and progress towards making electron diffraction a more widely used technique in the chemical crystallography community.

 

BSG: Time resolved crystallography – 16.35-18.05

Keynote: Prof. Jasper van Thor (Imperial College, London)

Optical control of protein structural dynamics by ultrafast X-ray crystallography

(Chair: Dr Briony Yorke, Leeds)

Time-resolved crystallography allows the observation of molecular mechanism in real time, providing unique insight into the dynamics that link structure and function. The use of X-ray free electron lasers has pushed the boundaries of time-resolved crystallography, allowing structural changes to be determined with femtosecond time-resolution. The development of serial crystallographic techniques has also initiated a resurgence in synchrotron time-resolved experiments. This session will focus on the exciting developments being made at free-electron laser and synchrotron sources and the science that has been made possible due to these developments. Contributions describing these and other structural time-resolved methods are welcomed.

 

PCG plenary: Vaclav Petricek FZU (The Czech Academy of Sciences) – 18:15-19:00

The role of crystal structure analysis in investigation of crystals with important physical properties

(Chair: Anthony Phillips, QMUL)

 

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Wednesday 8th April 2019

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IG plenary: Marcus Neumann (Avant Garde Materials Simulation) – 08:45-09:30

Detecting and avoiding disappearing polymorph cases by crystal structure prediction
Chair: Helen Blade, AstraZeneca

 

IG/BACG: Crystal growth/pitfalls and challenges – 10.15-11.45

Keynote: Adam Keates (Syngenta) 

Crystallisation in agrochemicals: The good, the bad and the ugly

(Chairs: Cheryl Doherty and Linda Seton)

The control and prediction of crystallisation processes is a challenge but vital in many areas of industry. This session will cover practical and computational methods that aim to link understanding with the development of control strategies and predictive approaches. Talks from the perspectives of crystallisation, solid form and characterisation will be welcome.

 

PCG: <3D: Structure and Properties of Low-Dimensional Materials – 10:15-11:45

Keynote: Maria Grazia Francesconi (Hull)

One-dimensional oxide and non-oxide materials

(Chair: Lucy Clark, Liverpool)

There are many examples of crystalline solids whose structures feature quasi-one-dimensional chains or two-dimensional planes of atoms giving rise to low-dimensional interactions. This results in a diverse array of intriguing physical phenomena, from high-temperature superconductivity in, for example, layered iron arsenides to pronounced magnetocaloric effects in one-dimensional framework solids. Furthermore, since the isolation of graphene, there are has been an explosion of activity in the discovery and characterisation of different classes of two-dimensional crystals with remarkable properties that may underpin future advanced technologies. As such, this session is dedicated to showcasing recent developments of crystallography and complementary characterisation methods in the determination of the fascinating structure-property relationships in a variety of low-dimensional solids.

 

BSG: Enzymes - 10.15-11.45

Keynote: Professor Peter Moody (Leicester)

Using neutron Crystallography to watch hydrogens in heme enzymes

(Chair: Dr Wyatt Yue, Oxford)

Metabolic enzymes catalyse the biochemical reactions associated with survival and homeostasis in living organisms, while the processes governing the behaviour of cells are mediated by tightly regulated cascades and complexes of cell signalling enzymes. Enzymes that perform various types of chemistry are therefore studied intensively in the fields of biochemistry and molecular cell biology. The essentiality of metabolic enzymes is underscored by various genetic and common disorders associated with their deficiency. Enzymes are also central to the field of biotechnology, where they are engineered to manufacture novel products or act upon novel substrates. This session will include examples of work in which structural biology methods are answering important questions relating to the activity and regulation of enzymes, with a view to understanding their functional, biotechnological and therapeutic applications.

 

Early career prize lectures – 13:15-14:45

Winners to be announced in early 2020.

IG/CCG: Control & prediction of crystals – 15:30 – 17:00

Keynote:  – Dr Sten Nilsson-Lill (Computational Scientist, AstraZeneca)

A Smörgåsbord of Predictive and Analysis Tools for Crystal Structures. Usage in pharmaceutical industry

(Chairs Helen Blade, AstraZeneca and Stuart Kennedy, Edinburgh University)

This session aims to cover a wide range of research used to control and predict crystals including both experimental and computational tools. Talks will be welcome for the control and prediction of solid forms, particle and mechanical properties, and will be open to researchers from a wide range of fields computational chemistry, informatics, solid state/crystallisation and materials science.

 

PCG: >3D – 15:30-17:00

Keynote: Fabio Orlandi (ISIS)

Superspace formalism and materials properties

(Chair: Phil Lightfoot, St Andrews)

This session targets crystals and materials that go beyond a conventional description using three dimensional axes and indices. This includes aperiodic crystals, quasicrystals and incommensurately modulated crystals, structures, magnetic structures etc. Examples may include compounds exhibiting compositional, structural or spin disorder at the 3D level, but which is amenable to better description and rationalisation using 4D or higher dimensionality. We are interested in examples where the dimensionality may significantly affect materials’ properties, as well as in the fundamental description and understanding of the higher-dimensional crystallography.

 

BSG: Computational biophysics – 15.30-17.00

Keynote: Professor Franca Fraternali (King’s College, London)

Protein-protein interactions in health and disease: the importance of 3D structure

(Chair: Matteo Degiacomi, Durham)

To successfully carry out their task in an organism, biomolecules must interact with their designated substrates in a controlled manner. The function of a biomolecule thus emerges from its specific atomic structure and associated dynamics.  Many computational techniques, as diverse as molecular dynamics simulations, homology modelling and protein-protein/ligand docking, can leverage crystallographic data to characterize molecular structure, dynamics and interactions. This session will focus on the application and development of such techniques.

 

Bragg Lecture: Richard Henderson (University of Cambridge) - 17:10-18:00

The continuing cryoEM revolution in Structural Biology.

(Chair(s): Simon Phillips / Paul Raithby)

 BCA AGM and conference dinner followed by ceilidh.

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Thursday 9th April 2019

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CCG Plenary: Franziska Emmerling (Federal Institute for Materials Research and Testing (BAM), Berlin) – 08:45-09:30

Shaken not stirred: enhancing the flavor of mechanochemistry

(Chair: Claire Murray, Diamond)

 

CCG: Chemistry at extreme conditions – 10:15-11:45

Keynote: Colin Pulham (Edinburgh) 

Putting the Squeeze on Molecular Materials

(Chair: Hamish Yeung, Oxford)

Crystallography has traditionally been a major technique with which to understand the structures and reactivity of molecules. This session focuses on how crystallography and other methods can reveal insight into phenomena that occur away from ambient conditions, such as very high or low temperatures, high pressure or electric fields. Think bonding, mechanics, distortions, phase transformations, changes in physical properties etc.––in and ex situ studies allowed!

 

CCG/PCG: Structure solution from powders - 10:15 – 11:45

Keynote: Professor Kenneth Shankland (Reading)

Accelerating and enhancing the effectiveness of crystal structure determination from powder diffraction data

(Chair: Karen Johnston, Durham and Dr Jeremy Cockcroft)
This joint session between the CCG and PCG explores structure solution from powders in a variety of organic, inorganic and mixed organic/inorganic systems. Despite considerable advances in the field, structure solution from powder diffraction is by no means routine and, increasingly, complementary methods are being used to aid structure determination. We are interested in recent examples where structure solution has been aided by complementary methods, including in situ and in operando techniques as well as total scattering methods. Examples where the combination of experimental and computational methods has resulted in successful structure solution are also of significant interest.

 

BSG: Membrane proteins – 10.15-11.45

Keynote: Dr Amandine Marechal (University College, London)

Respiratory supercomplexes: what can we learn from yeast?

(Chair: Professor Bonnie Wallace, Birkbeck)

Membrane proteins span a wide range of structural and functional types, ranging from multimeric complexes to monomeric or multimeric channels, receptors, and enzymes. They perform very important functions in cells and many are of interest for pharmaceutical development. However, they have proved to be challenging for structural studies due to their amphipathic nature, with both hydrophobic and hydrophilic domains, and the requirement for detergents, amphipols, nanodiscs, and other amphiphiles to solubilise, purify, and stabilise them.  This session will include examples of work demonstrating how recent developments in sample preparation and in the complementary techniques of cryo-Electron Microscopy and X-ray crystallography are enabling structural studies of key membrane proteins.

 

PCG Phase transitions – 12:00-13:30

Keynote: Joe Hriljac (Diamond Light Source)

Phase transitions in zeolites driven by pressure and ion exchange

(Chair: Lewis Owen, Cambridge)

Phase transitions are of critical importance to our understanding of a materials structure and its physical and chemical properties. This session will aim to explore a broad range of structural phase transitions; from crystalline solid state transformations to crystalline-amorphous transitions. Particular interest will be placed on novel characterisation including novel experimental set-ups and techniques (e.g. Bragg diffraction, PDF, NMR etc), data-processing methodologies, and structural parameterisation.

 

CCG: Hot & cold structures - 12:00-13:30

Keynote: Sven Lidin (Lund)

Incommensurate intermetallics - The simple, The challenging and The confusing: Making sense of complexities in reciprocal space.

(Chair: Charlie McMonagle, Newcastle)


In this session we look at how temperature can affect materials in a huge number of interesting and useful ways. This could be structural effects, multiple phase behaviour, electronic, and/or magnetic transitions across the entire temperature range. Temperature can be key to phenomena such as superconductivity, phase transitions, spin-crossover, negative thermal expansion, and many others.  Insights into new instrumentation or techniques for accessing these temperatures will also be considered along with combining variable temperature with other stimuli (pressure, light etc.). This session aims to highlight the important role of temperature across a wide range crystallography.

 

BSG: Protein-protein interactions – 12.00-13.30 

Keynote:  Dr Elton Zeqiraj (Leeds)

Structure and function of ubiquitin signalling complexes

(Chair: Professor Richard Bayliss, Leeds)

Cellular processes depend entirely upon interactions between proteins, either for the transient or regulated recognition of one molecule by another in interaction networks or the stable assembly of individual proteins into higher order complexes. Specific molecular recognition in protein-protein interaction networks is crucial in cell signalling while protein complexes function in cells as molecular scaffolds, hubs for cell signalling or as molecular machines carrying out concerted functions. This session will include examples of work in which structural biology methods have been used to determine the molecular basis of interaction between proteins and their assembly into multiprotein complexes.

 

End of Conference