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

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

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

In: Journal of Applied Crystallography, Vol. 53, 10.2020, p. 1370-1375.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Kaminski, R, Szarejko, D, Pedersen, MN, Hatcher, LE, Laski, P, Raithby, PR, Wulff, M & Jarzembska, KN 2020, 'Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction', Journal of Applied Crystallography, vol. 53, pp. 1370-1375. https://doi.org/10.1107/S1600576720011929

APA

Kaminski, R., Szarejko, D., Pedersen, M. N., Hatcher, L. E., Laski, P., Raithby, P. R., Wulff, M., & Jarzembska, K. N. (2020). Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction. Journal of Applied Crystallography, 53, 1370-1375. https://doi.org/10.1107/S1600576720011929

Vancouver

Kaminski R, Szarejko D, Pedersen MN, Hatcher LE, Laski P, Raithby PR et al. Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction. Journal of Applied Crystallography. 2020 Oct;53:1370-1375. https://doi.org/10.1107/S1600576720011929

Author

Kaminski, Radoslaw ; Szarejko, Dariusz ; Pedersen, Martin N. ; Hatcher, Lauren E. ; Laski, Piotr ; Raithby, Paul R. ; Wulff, Michael ; Jarzembska, Katarzyna N. / Instrument-model refinement in normalized reciprocal-vector space for X-ray Laue diffraction. In: Journal of Applied Crystallography. 2020 ; Vol. 53. pp. 1370-1375.

Bibtex

@article{df42b83e95c044bf8e52f335f4afac86,
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, Laue diffraction, instrument models, refinement, X-ray diffraction, TIME, ALGORITHM, PROTEIN, PUMP, CRYSTALLOGRAPHY, PHOTOCHEMISTRY, REFLECTIONS, COMPLEXES, TOOLKIT, LIGHT",
author = "Radoslaw Kaminski and Dariusz Szarejko and Pedersen, {Martin N.} and Hatcher, {Lauren E.} and Piotr Laski and Raithby, {Paul R.} and Michael Wulff and Jarzembska, {Katarzyna N.}",
year = "2020",
month = oct,
doi = "10.1107/S1600576720011929",
language = "English",
volume = "53",
pages = "1370--1375",
journal = "Journal of Applied Crystallography",
issn = "0021-8898",
publisher = "Wiley-Blackwell",

}

RIS

TY - JOUR

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

AU - Kaminski, Radoslaw

AU - Szarejko, Dariusz

AU - Pedersen, Martin N.

AU - Hatcher, Lauren E.

AU - Laski, Piotr

AU - Raithby, Paul R.

AU - Wulff, Michael

AU - Jarzembska, Katarzyna N.

PY - 2020/10

Y1 - 2020/10

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 - Laue diffraction

KW - instrument models

KW - refinement

KW - X-ray diffraction

KW - TIME

KW - ALGORITHM

KW - PROTEIN

KW - PUMP

KW - CRYSTALLOGRAPHY

KW - PHOTOCHEMISTRY

KW - REFLECTIONS

KW - COMPLEXES

KW - TOOLKIT

KW - LIGHT

U2 - 10.1107/S1600576720011929

DO - 10.1107/S1600576720011929

M3 - Journal article

C2 - 33122973

VL - 53

SP - 1370

EP - 1375

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

SN - 0021-8898

ER -

ID: 250542268