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IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images

Serial femtosecond crystallography (SFX) uses an X-ray free-electron laser to extract diffraction data from crystals not amenable to conventional X-ray light sources owing to their small size or radiation sensitivity. However, a limitation of SFX is the high variability of the diffraction images tha...

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Autores principales: Lyubimov, Artem Y., Uervirojnangkoorn, Monarin, Zeldin, Oliver B., Brewster, Aaron S., Murray, Thomas D., Sauter, Nicholas K., Berger, James M., Weis, William I., Brunger, Axel T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4886991/
https://www.ncbi.nlm.nih.gov/pubmed/27275148
http://dx.doi.org/10.1107/S1600576716006683
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author Lyubimov, Artem Y.
Uervirojnangkoorn, Monarin
Zeldin, Oliver B.
Brewster, Aaron S.
Murray, Thomas D.
Sauter, Nicholas K.
Berger, James M.
Weis, William I.
Brunger, Axel T.
author_facet Lyubimov, Artem Y.
Uervirojnangkoorn, Monarin
Zeldin, Oliver B.
Brewster, Aaron S.
Murray, Thomas D.
Sauter, Nicholas K.
Berger, James M.
Weis, William I.
Brunger, Axel T.
author_sort Lyubimov, Artem Y.
collection PubMed
description Serial femtosecond crystallography (SFX) uses an X-ray free-electron laser to extract diffraction data from crystals not amenable to conventional X-ray light sources owing to their small size or radiation sensitivity. However, a limitation of SFX is the high variability of the diffraction images that are obtained. As a result, it is often difficult to determine optimal indexing and integration parameters for the individual diffraction images. Presented here is a software package, called IOTA, which uses a grid-search technique to determine optimal spot-finding parameters that can in turn affect the success of indexing and the quality of integration on an image-by-image basis. Integration results can be filtered using a priori information about the Bravais lattice and unit-cell dimensions and analyzed for unit-cell isomorphism, facilitating an improvement in subsequent data-processing steps.
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spelling pubmed-48869912016-06-06 IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images Lyubimov, Artem Y. Uervirojnangkoorn, Monarin Zeldin, Oliver B. Brewster, Aaron S. Murray, Thomas D. Sauter, Nicholas K. Berger, James M. Weis, William I. Brunger, Axel T. J Appl Crystallogr Computer Programs Serial femtosecond crystallography (SFX) uses an X-ray free-electron laser to extract diffraction data from crystals not amenable to conventional X-ray light sources owing to their small size or radiation sensitivity. However, a limitation of SFX is the high variability of the diffraction images that are obtained. As a result, it is often difficult to determine optimal indexing and integration parameters for the individual diffraction images. Presented here is a software package, called IOTA, which uses a grid-search technique to determine optimal spot-finding parameters that can in turn affect the success of indexing and the quality of integration on an image-by-image basis. Integration results can be filtered using a priori information about the Bravais lattice and unit-cell dimensions and analyzed for unit-cell isomorphism, facilitating an improvement in subsequent data-processing steps. International Union of Crystallography 2016-05-11 /pmc/articles/PMC4886991/ /pubmed/27275148 http://dx.doi.org/10.1107/S1600576716006683 Text en © Artem Y. Lyubimov et al. 2016 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Computer Programs
Lyubimov, Artem Y.
Uervirojnangkoorn, Monarin
Zeldin, Oliver B.
Brewster, Aaron S.
Murray, Thomas D.
Sauter, Nicholas K.
Berger, James M.
Weis, William I.
Brunger, Axel T.
IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images
title IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images
title_full IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images
title_fullStr IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images
title_full_unstemmed IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images
title_short IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images
title_sort iota: integration optimization, triage and analysis tool for the processing of xfel diffraction images
topic Computer Programs
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4886991/
https://www.ncbi.nlm.nih.gov/pubmed/27275148
http://dx.doi.org/10.1107/S1600576716006683
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