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

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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

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

Access to Document

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

Cite this

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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. ",

keywords = "Data processing, Instrument models, Laue diffraction, Refinement, X-ray diffraction",

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year = "2020",

month = oct,

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doi = "10.1107/S1600576720011929",

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T1 - Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction

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

KW - Laue diffraction

KW - Refinement

KW - X-ray diffraction

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JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

ER -

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

Abstract

Funding

Keywords

ASJC Scopus subject areas

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RCaH Impact Acceleration Fellowships and Workshops

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly

Cite this

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

Abstract

Funding

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Projects

RCaH Impact Acceleration Fellowships and Workshops

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly

Cite this