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

doi:10.1107/S1600576720011929

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 journal › Article › peer-review

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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
Pages (from-to)	1370-1375
Number of pages	6
Journal	Journal of Applied Crystallography
Volume	53
DOIs	https://doi.org/10.1107/S1600576720011929
Publication status	Published - 1 Oct 2020

Keywords

Data processing
Instrument models
Laue diffraction
Refinement
X-ray diffraction

ASJC Scopus subject areas

Biochemistry, Genetics and Molecular Biology(all)

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10.1107/S1600576720011929

Radek JApC insmodel-all-ACCEPTED
Kaminski, R., Szarejko, D., Pedersen, M. N., Hatcher, L. E., Laski, P., Raithby, P. R., Wulff, M. & Jarzembska, K. N. (2020). J. Appl. Cryst. 53, 1370-1375. https://scripts.iucr.org/cgi-bin/paper?S1600576720011929
Accepted author manuscript, 1.49 MBLicence: Unspecified

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Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction. / Kamiński, Radosław; Szarejko, Dariusz; Pedersen, Martin N.; Hatcher, Lauren E.; Łaski, Piotr; Raithby, Paul R.; Wulff, Michael; Jarzembska, Katarzyna N.

In: Journal of Applied Crystallography, Vol. 53, 01.10.2020, p. 1370-1375.

Research output: Contribution to journal › Article › peer-review

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title = "Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction",

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. ",

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doi = "10.1107/S1600576720011929",

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AU - Kamiński, Radosław

AU - Szarejko, Dariusz

AU - Pedersen, Martin N.

AU - Hatcher, Lauren E.

AU - Łaski, Piotr

AU - Raithby, Paul R.

AU - Wulff, Michael

AU - Jarzembska, Katarzyna N.

PY - 2020/10/1

Y1 - 2020/10/1

N2 - 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.

AB - 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.

KW - Data processing

KW - Instrument models

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KW - Refinement

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

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Keywords

ASJC Scopus subject areas

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