Simulating Neutron Protein Crystallography Experiments: Applications to the Development of the NMX Instrument at ESS

Abstract Monte Carlo neutron ray-tracing simulations of time-of-flight (TOF)-Laue neutron macromolecular crystal diffraction (n-MX) using the McStas software package were done for the upcoming NMX Macromolecular Diffractometer at the European Spallation Source. Splitting neutron rays that arrive at the crystal lead to dramatic improvements in event formation with minimal computational overhead. The simulated event probability data was sampled using a new single-pass weighted reservoir sampling method, and processed like real n-MX data using DIALS. The effects of air and beamstop scatter on simulated data was investigated. Synopsis Monte Carlo simulations of neutron protein diffraction experiments provide useful data that models instrumental components that interact with neutrons, as well as the crystal diffraction itself. These data can be applied to instrument development, such as the commissioning of the NMX Macromolecular Diffractometer at ESS. Competing Interest Statement The authors have declared no competing interest. Footnotes mads.bertelsen{at}ess.eu, peter.willendrup{at}ess.eu, sunyoung.yoo{at}ess.eu, meligrana{at}diag.uniroma1.it, david.mcdonagh{at}stfc.ac.uk, esko.oksanen{at}ess.eu Fixed DOI link to primary data repository. https://doi.org/10.17199/d9ca04b5-84e8-4428-ac75-ebf41066dfc7