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The project ”Making neutron crystallography easy and precise – a software pipeline for realising the full potential of the NMX diffractometer at ESS” has received funding


The project has been awarded 7 850 000 SEK in funding from the VR Grant for Accessibility to Infrastructure and an additional 1 000 000 SEK from Tillväxtverket. The project is a collaboration between Prof. Ulf Ryde at the Division of Theoretical Chemistry, Lund University and Drs. Esko Oskanen and Thomas Rod at ESS. It will be used to finance a PhD student and a postdoctoral scientist for four years each.

The purpose is to make neutron macromolecular crystallography at ESS world leading and available to the biotechnological and pharmaceutical industry in Sweden. This will be pursued by the development of sophisticated analysis software and by integrating methods from a Swedish expert research group in computational methods for crystallography into the pipeline. This project benefits from a close collaboration between Lund University and ESS and contributes to both focus areas of the call.

Neutron crystallography is emerging as a unique and highly promising technique for structural biology because, unlike other techniques, it can probe the locations of protons (or more specifically the heavier isotope deuterium) which are paramount for understanding biochemical processes, e.g. the hydrogen-bond pattern, the charge and tautomeric states, as well as the interactions with the surrounding solvent. The technique therefore significantly impacts many  life-science areas, such as biochemistry, biotechnology and medicinal chemistry. However, neutron macromolecular crystallography is still in its infancy with “only” 170 of the total 200 000 structures in the Protein Data Bank determined by this technique. The reason for this is the limited flux at neutron sources, which therefore require very long exposure times (weeks) and very large crystals compared to X-ray crystallography. Moreover, the software required for getting from raw data to scientific results is inadequate and often tedious to work with, which is a major hindrance for the wider use of neutron macromolecular crystallography, particular for the life science community that does not have a tradition of developing software. Indeed, like other techniques for structural biology (i.e. NMR, cryoEM and X-ray crystallography), its success hinges on the development of sophisticated software that converts the raw detector data to structural information. It is this latter aspect that is addressed in this proposal for the NMX (neutron macromolecular crystallography) instrument at ESS, which, combined with the high flux at ESS, will make NMX a truly world leading instrument attractive for industrial and academic research.