Making neutron crystallography easy and precise – a software pipeline for realising the full potential of the NMX diffractometer at ESS

Neutron crystallography (NC) is a technique allowing for the determination of hydrogen positions.

This feature is crucial for understanding the mechanisms underpinning life and distinguishes NC from the more commonly used X-ray crystallography (XC). Up to now, the need for large crystals and long collection times have limited the use of NC for proteins.

This is changing with the new generation of powerful neutron sources; the long-pulse source of the ESS is particularly well suited for NC.

However, the amount of information that can be extracted from a NC experiment depends on sophisticated data processing methods.

Unfortunately, the user-friendly automated data processing pipelines known from XC are not available for NC, which creates a barrier for its more widespread use.

Hence, in this project, we will construct a software pipeline for macromolecular NC by streamlining existing methods, adapting approaches from XC for NC and developing new powerful methods.

A postdoc will work on the first two goals, making macromolecular NC at ESS available for new industrial and academic users.

A PhD student will develop new methods, e.g. improved methods for the joint neutron and X-ray refinement, new approaches to decide the positions of hydrogen atoms in the structures and new and improved implementations of quantum neutron refinement.

They will be co-supervised by ESS scientists to facilitate integration of the outcomes into the ESS infrastructure and uptake by the ESS users.