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

Research output: Contribution to journalJournal articleResearchpeer-review

Documents

  • Fulltext

    Accepted author manuscript, 1.54 MB, PDF document

  • 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.

Original languageEnglish
JournalJournal of Applied Crystallography
Volume53
Pages (from-to)1370-1375
Number of pages6
ISSN0021-8898
DOIs
Publication statusPublished - Oct 2020

    Research areas

  • data processing, Laue diffraction, instrument models, refinement, X-ray diffraction, TIME, ALGORITHM, PROTEIN, PUMP, CRYSTALLOGRAPHY, PHOTOCHEMISTRY, REFLECTIONS, COMPLEXES, TOOLKIT, LIGHT

ID: 250542268