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)
124 Downloads (Pure)

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 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
Volume53
DOIs
Publication statusPublished - 1 Oct 2020

Funding

RK, DS and PŁ acknowledge the SONATA grant (2016/21/D/ ST4/03753) of the National Science Centre in Poland for financial support. LEH and PRR are grateful to the Engineering and Physical Sciences Research Council (UK) for funding (grant No. EP/K004956/1). The research also used the resources of the Advanced Photon Source (APS), a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under contract No. DE-AC02-06CH11357. Use of BioCARS was additionally supported by the National Institute of General Medical Sciences of the National Institutes of Health (NIH) under grant No. R24GM111072 (note: the content is solely the responsibility of the authors and does not necessarily represent the official views of NIH). The time-resolved setup at Sector 14 was funded in part through collaboration with Philip Anfinrud (NIH/NIDDK).

Keywords

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

ASJC Scopus subject areas

  • General Biochemistry,Genetics and Molecular Biology

Fingerprint

Dive into the research topics of 'Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction'. Together they form a unique fingerprint.

Cite this