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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 language | English |
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Pages (from-to) | 1370-1375 |
Number of pages | 6 |
Journal | Journal of Applied Crystallography |
Volume | 53 |
DOIs | |
Publication status | Published - 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
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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.Projects
- 2 Finished
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RCaH Impact Acceleration Fellowships and Workshops
Raithby, P. (PI)
Engineering and Physical Sciences Research Council
9/10/14 → 8/10/16
Project: Research council
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Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
Raithby, P. (PI), Burrows, A. (CoI), Lewis, D. (CoI), Marken, F. (CoI), Parker, S. (CoI), Walsh, A. (CoI) & Wilson, C. (CoI)
Engineering and Physical Sciences Research Council
1/11/12 → 30/04/18
Project: Research council