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Title: On the release of cppxfel for processing X-ray free-electron laser images

Abstract

As serial femtosecond crystallography expands towards a variety of delivery methods, including chip-based methods, and smaller collected data sets, the requirement to optimize the data analysis to produce maximum structure quality is becoming increasingly pressing. Herecppxfel, a software package primarily written in C++, which showcases several data analysis techniques, is released. This software package presently indexes images using DIALS (diffraction integration for advanced light sources) and performs an initial orientation matrix refinement, followed by post-refinement of individual images against a reference data set.Cppxfelis released with the hope that the unique and useful elements of this package can be repurposed for existing software packages. However, as released, it produces high-quality crystal structures and is therefore likely to be also useful to experienced users of X-ray free-electron laser (XFEL) software who wish to maximize the information extracted from a limited number of XFEL images.

Authors:
 [1];  [2];  [3];  [4]
  1. Wellcome Trust Center for Human Genetics, Oxfordshire (United Kingdom)
  2. Harwell Science and Innovation Campus, Didcot (United Kingdom)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  4. Wellcome Trust Center for Human Genetics, Oxfordshire (United Kingdom); Harwell Science and Innovation Campus, Didcot (United Kingdom)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
National Institutes of Health (NIH)
OSTI Identifier:
1378720
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Applied Crystallography (Online)
Additional Journal Information:
Journal Name: Journal of Applied Crystallography (Online); Journal Volume: 49; Journal Issue: 3; Journal ID: ISSN 1600-5767
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; X-ray free-electron lasers; XFELS; serial femtosecond crystallography; data analysis; computer programs

Citation Formats

Ginn, Helen Mary, Evans, Gwyndaf, Sauter, Nicholas K., and Stuart, David Ian. On the release of cppxfel for processing X-ray free-electron laser images. United States: N. p., 2016. Web. doi:10.1107/S1600576716006981.
Ginn, Helen Mary, Evans, Gwyndaf, Sauter, Nicholas K., & Stuart, David Ian. On the release of cppxfel for processing X-ray free-electron laser images. United States. doi:10.1107/S1600576716006981.
Ginn, Helen Mary, Evans, Gwyndaf, Sauter, Nicholas K., and Stuart, David Ian. Wed . "On the release of cppxfel for processing X-ray free-electron laser images". United States. doi:10.1107/S1600576716006981. https://www.osti.gov/servlets/purl/1378720.
@article{osti_1378720,
title = {On the release of cppxfel for processing X-ray free-electron laser images},
author = {Ginn, Helen Mary and Evans, Gwyndaf and Sauter, Nicholas K. and Stuart, David Ian},
abstractNote = {As serial femtosecond crystallography expands towards a variety of delivery methods, including chip-based methods, and smaller collected data sets, the requirement to optimize the data analysis to produce maximum structure quality is becoming increasingly pressing. Herecppxfel, a software package primarily written in C++, which showcases several data analysis techniques, is released. This software package presently indexes images using DIALS (diffraction integration for advanced light sources) and performs an initial orientation matrix refinement, followed by post-refinement of individual images against a reference data set.Cppxfelis released with the hope that the unique and useful elements of this package can be repurposed for existing software packages. However, as released, it produces high-quality crystal structures and is therefore likely to be also useful to experienced users of X-ray free-electron laser (XFEL) software who wish to maximize the information extracted from a limited number of XFEL images.},
doi = {10.1107/S1600576716006981},
journal = {Journal of Applied Crystallography (Online)},
number = 3,
volume = 49,
place = {United States},
year = {Wed May 11 00:00:00 EDT 2016},
month = {Wed May 11 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 11 works
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Works referenced in this record:

Room temperature femtosecond X-ray diffraction of photosystem II microcrystals
journal, June 2012

  • Kern, J.; Alonso-Mori, R.; Hellmich, J.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 25, p. 9721-9726
  • DOI: 10.1073/pnas.1204598109

Femtosecond X-ray protein nanocrystallography
journal, February 2011

  • Chapman, Henry N.; Fromme, Petra; Barty, Anton
  • Nature, Vol. 470, Issue 7332, p. 73-77
  • DOI: 10.1038/nature09750