Past ECA Lunch Webinars

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Katharina Edkins
Simon Grabowsky
John R. Helliwell
Melanie Vollmar
Andrea Thorn




5th ECA Lunch webinar from 4th of November 2021:


Katharina Edkins: Drugs and water – an unstructured approach to crystal forms
Talk available here:
Hydrated crystal structures, i.e. crystal forms containing water as an integral part of the crystal lattice, are inherently difficult materials to work with in the pharmaceutical sciences. We thus need to know about the existence of hydrates as soon as possible in the development of a new drug to address solubility and stability issues during the formulation stage. To gain this information, current state-of-the-art is the serendipity-driven crystallisation screening, in some cases with the help of crystal structure prediction. In this talk, Katharina will present an alternative approach to thinking about hydrates, how and when they crystallise, and which technologies that are available to fundamentally understand the interaction between drugs and water.

Kathi Edkins is Reader in Pharmaceutics at the University of Manchester where her research group focuses on pharmaceutical disordered materials ranging from glasses to gels with a special focus on the solution state before crystallisation. Being a pharmacist by training, Kathi studied the pharmaceutical solid state for her PhD in Innsbruck, Austria, before moving to Durham, UK, for a postdoc in crystallography. After a short stint as service crystallographer in Wuerzburg, Germany, Kathi’s academic career started as Lecturer at the newly formed Division of Pharmacy at Durham University in 2014 before moving to the School of Pharmacy at Queen’s University Belfast in 2017. She is in Manchester since 2020. She has a keen interest in using neutron scattering in the pharmaceutical field, and her research in this field was honoured by the BTM Willis Prize in 2016. She has published over 55 scientific research papers and held numerous invited talks at conferences and seminars. Currently, Kathi is serving as secretary to the SIG13 on Chemical Crystallography and Molecular Structure.




4th ECA Lunch webinar from 14th of October 2021:


Simon Grabowsky – Quantum Crystallography – Developments and Applications
Talk available here:

In this seminar we welcome Simon Grabowsky, currently Research Group Leader and Privatdozent at the Department of Chemistry, Biochemistry and Pharmaceutical Sciences at the University of Bern since August of 2019. Before he was Emmy Noether Research Group Leader then Extraordinary Professor, both at the University of Bremen. Furthermore, he was Australian Postdoctoral Fellow and Assistant Research Professor at the University of Western Australia.

In his talk Simon will present his perspectives on and insights to his field and highlight cornerstones of his research.

The main field of the research group is method development in quantum crystallography and application of the new methods to bonding analysis in inorganic and bio-organic chemistry. They have a strong focus on a broad spectrum of areas: “X-ray Wavefunction Refinement”, “Relativistic Effects in the Electron Density” and they investigate “Electron-Density – Property Relationships in Inorganic Chemistry”

More information on Simon can be found here.




3rd ECA Lunch webinar from 9th of September 2021:


John R Helliwell – Precision and accuracy in structure–function studies


Talk available here:
In this seminar we will look at the terms precision and accuracy and how they can be understood in crystallography. The talk will be held along the lines that are also drawn in John’s recent article:
Combining X-rays, neutrons and electrons, and NMR, for precision and accuracy in structure–function studies
Biography: John R Helliwell, DSc (Physics, University of York), DPhil (Molecular Biophysics, Oxford University) is Emeritus Professor of Chemistry at The University of Manchester, where he served as Professor of Structural Chemistry from 1989 to 2012. Academic teaching from 1979 till 1988 was at the Universities of Keele and York in the physics departments there. He is a researcher in the fields of crystallography, biophysics, structural biology, structural chemistry and data science. He was also based at the Synchrotron Radiation Source at the UK’s Daresbury Laboratory, in various periods of appointment between 1979 to 2008, including in 2002 as Director of Synchrotron Radiation Science. He is a Fellow of the Institute of Physics, the Royal Society of Chemistry, the Royal Society of Biology, and the American Crystallographic Association, an Honorary Member of the British Crystallographic Association and of the British Biophysical Society. He is a Corresponding member of the Royal Academy of Sciences & Arts of Barcelona, Spain and Honorary Member of the National Institute of Chemistry, Slovenia. His awards include the European Crystallographic Association Eighth Max Perutz Prize 2015, the American Crystallographic Association Patterson Award 2014, and the ‘Professor K Banerjee Endowment Lecture Silver Medal’ of the Indian Association for the Cultivation of Science (IACS) 2001. He published over 200 scientific research papers and several books, e.g. Macromolecular Crystallography with Synchrotron Radiation with Cambridge University Press (1992), published in paperback in 2005 and Macromolecular Crystallization and Crystal Perfection with N E Chayen and E H Snell), Oxford University Press – International Union of Crystallography Monographs on Crystallography (2010). He has published several Scientific Life, popular science, books in recent years, which are with CRC Press Taylor and Francis.




2nd ECA Lunch webinar from 15th of July 2021:


Melanie Vollmar – My protein crystal and its data quality


Talk available here:

Protein crystals are used in X-ray diffraction experiments to determine the 3D structure of the macromolecule which forms the building blocks of the crystal. During a diffraction experiments such a crystal is rotated in an X-ray beam and the diffracted waves create a distinct pattern which is recorded as intensities on a detector. The neatness of packing the building blocks inside the crystal, the stability and brightness of the X-ray source and beam along with the recording capabilities of the detector all have an influence on the quality of the data that can be achieved in a given experiment. The process for turning the intensity spots on a diffraction image into a list of reflections is called data reduction. Several metrics have been developed, to assess the quality of data at different steps during the data reduction process. The resulting list of reflections and the quality of the data encoded therein is crucial for the next step, phase determination, which allows a crystallographer to elucidate the internal 3D structure of the building blocks. For data of low quality, a researcher will often encounter many difficulties when attempting phase determination and most likely will not be able to identify the locations of atoms within the crystal.In this seminar we will look at the general term “data quality”, which factors affect the data, how this applies to the case of macromolecular crystallography, what procedures have been put in place to assess data quality and how to improve it.




1st ECA Lunch webinar from 10th of June 2021:


Andrea Thorn – Understanding COVID-19 through Molecular Structures


Talk available here:


Dr. Andrea Thorn is a crystallographer and structural biologist based in Hamburg. She is a driving force behind the so-called corona structural task force ( did her PhD from 2008-2011 in George Sheldrick’s lab at the University of Göttingen on the topic: “Practical approaches to macromolecular X-ray structure determination”. She then went for a postdoc to the UK, first with Prof. Dr. Randy Read and then as a Marie Curie Fellow with Garib Murshudov. She did then software development at the Diamond lightsource synchrotron while working on Cryo-EM. After a one-year stay at the XFEL in Hamburg she became a junior group leader in Würzburg for 3 years. Since October 2020 she is a group leader at the University of Hamburg.

Andrea is a computational crystallographer working on the development of models to handle structural analysis of proteins and macromolecules by Cryo_EM. In her talk she will talk about her perspectives on the achievements of crystallographic research in the context of the COVID-19 pandemic.