Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction.

ABSTRACT: A simple yet efficient instrument-model refinement method for X-ray diffraction data is presented and discussed. The method is based on least-squares minimization of differences between respective normalized (i.e. unit length) reciprocal vectors computed for adjacent frames. The approach was primarily designed to work with synchrotron X-ray Laue diffraction data collected for small-molecule single-crystal samples. The method has been shown to work well on both simulated and experimental data. Tests performed on simulated data sets for small-molecule and protein crystals confirmed the validity of the proposed instrument-model refinement approach. Finally, examination of data sets collected at both BioCARS 14-ID-B (Advanced Photon Source) and ID09 (European Synchrotron Radiation Facil

SUBMITTER: Kaminski R 

PROVIDER: S-EPMC7534537 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature