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

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  • Radoslaw Kaminski
  • Dariusz Szarejko
  • Martin N. Pedersen
  • Lauren E. Hatcher
  • Piotr Laski
  • Paul R. Raithby
  • Michael Wulff
  • Katarzyna N. Jarzembska

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 Facility) beamlines indicated that the approach is capable of retrieving goniometer parameters (e.g. detector distance or primary X-ray beam centre) reliably, even when their initial estimates are rather inaccurate.

OriginalsprogEngelsk
TidsskriftJournal of Applied Crystallography
Vol/bind53
Sider (fra-til)1370-1375
Antal sider6
ISSN0021-8898
DOI
StatusUdgivet - okt. 2020

ID: 250542268