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Title: Data Exploration Toolkit for serial diffraction experiments

Abstract

Ultrafast diffraction at X-ray free-electron lasers (XFELs) has the potential to yield new insights into important biological systems that produce radiation-sensitive crystals. An unavoidable feature of the 'diffraction before destruction' nature of these experiments is that images are obtained from many distinct crystals and/or different regions of the same crystal. Combined with other sources of XFEL shot-to-shot variation, this introduces significant heterogeneity into the diffraction data, complicating processing and interpretation. To enable researchers to get the most from their collected data, a toolkit is presented that provides insights into the quality of, and the variation present in, serial crystallography data sets. These tools operate on the unmerged, partial intensity integration results from many individual crystals, and can be used on two levels: firstly to guide the experimental strategy during data collection, and secondly to help users make informed choices during data processing.

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1213469
Alternate Identifier(s):
OSTI ID: 1512127
Grant/Contract Number:  
AC02-76SF00515.; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Acta Crystallographica. Section D: Biological Crystallography (Online)
Additional Journal Information:
Journal Name: Acta Crystallographica. Section D: Biological Crystallography (Online); Journal Volume: 71; Journal Issue: 2; Journal ID: ISSN 1399-0047
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Data Exploration Toolkit; ultrafast diffraction; x-ray free-electron lasers

Citation Formats

Zeldin, Oliver B., Brewster, Aaron S., Hattne, Johan, Uervirojnangkoorn, Monarin, Lyubimov, Artem Y., Zhou, Qiangjun, Zhao, Minglei, Weis, William I., Sauter, Nicholas K., and Brunger, Axel T. Data Exploration Toolkit for serial diffraction experiments. United States: N. p., 2015. Web. doi:10.1107/S1399004714025875.
Zeldin, Oliver B., Brewster, Aaron S., Hattne, Johan, Uervirojnangkoorn, Monarin, Lyubimov, Artem Y., Zhou, Qiangjun, Zhao, Minglei, Weis, William I., Sauter, Nicholas K., & Brunger, Axel T. Data Exploration Toolkit for serial diffraction experiments. United States. doi:10.1107/S1399004714025875.
Zeldin, Oliver B., Brewster, Aaron S., Hattne, Johan, Uervirojnangkoorn, Monarin, Lyubimov, Artem Y., Zhou, Qiangjun, Zhao, Minglei, Weis, William I., Sauter, Nicholas K., and Brunger, Axel T. Fri . "Data Exploration Toolkit for serial diffraction experiments". United States. doi:10.1107/S1399004714025875. https://www.osti.gov/servlets/purl/1213469.
@article{osti_1213469,
title = {Data Exploration Toolkit for serial diffraction experiments},
author = {Zeldin, Oliver B. and Brewster, Aaron S. and Hattne, Johan and Uervirojnangkoorn, Monarin and Lyubimov, Artem Y. and Zhou, Qiangjun and Zhao, Minglei and Weis, William I. and Sauter, Nicholas K. and Brunger, Axel T.},
abstractNote = {Ultrafast diffraction at X-ray free-electron lasers (XFELs) has the potential to yield new insights into important biological systems that produce radiation-sensitive crystals. An unavoidable feature of the 'diffraction before destruction' nature of these experiments is that images are obtained from many distinct crystals and/or different regions of the same crystal. Combined with other sources of XFEL shot-to-shot variation, this introduces significant heterogeneity into the diffraction data, complicating processing and interpretation. To enable researchers to get the most from their collected data, a toolkit is presented that provides insights into the quality of, and the variation present in, serial crystallography data sets. These tools operate on the unmerged, partial intensity integration results from many individual crystals, and can be used on two levels: firstly to guide the experimental strategy during data collection, and secondly to help users make informed choices during data processing.},
doi = {10.1107/S1399004714025875},
journal = {Acta Crystallographica. Section D: Biological Crystallography (Online)},
number = 2,
volume = 71,
place = {United States},
year = {2015},
month = {1}
}

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Cited by: 11 works
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Works referenced in this record:

Goniometer-based femtosecond crystallography with X-ray free electron lasers
journal, October 2014

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