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

Radosław Kamiński, Dariusz Szarejko, Martin N. Pedersen, Lauren E. Hatcher, Piotr Łaski, Paul R. Raithby, Michael Wulff, Katarzyna N. Jarzembska

Research output: Contribution to journalArticlepeer-review

2 Citations (SciVal)
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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
Pages (from-to)1370-1375
Number of pages6
JournalJournal of Applied Crystallography
Publication statusPublished - 1 Oct 2020


  • Data processing
  • Instrument models
  • Laue diffraction
  • Refinement
  • X-ray diffraction

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)


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