CrystFEL: A software suite for snapshot serial crystallography

Thomas A. White, Richard Kirian, Andrew V. Martin, Andrew Aquila, Karol Nass, Anton Barty, Henry N. Chapman

Research output: Contribution to journalArticle

223 Citations (Scopus)

Abstract

In order to address the specific needs of the emerging technique of serial femtosecond crystallography, in which structural information is obtained from small crystals illuminated by an X-ray free-electron laser, a new software suite has been created. The constituent programs deal with viewing, indexing, integrating, merging and evaluating the quality of the data, and also simulating patterns. The specific challenges addressed chiefly concern the indexing and integration of large numbers of diffraction patterns in an automated manner, and so the software is designed to be fast and to make use of multi-core hardware. Other constituent programs deal with the merging and scaling of large numbers of intensities from randomly oriented snapshot diffraction patterns. The suite uses a generalized representation of a detector to ease the use of more complicated geometries than those familiar in conventional crystallography. The suite is written in C with supporting Perl and shell scripts, and is available as source code under version 3 or later of the GNU General Public License.

Original languageEnglish (US)
Pages (from-to)335-341
Number of pages7
JournalJournal of Applied Crystallography
Volume45
Issue number2
DOIs
StatePublished - Feb 9 2012

Fingerprint

Crystallography
Merging
Diffraction patterns
Software
X ray lasers
Free electron lasers
Licensure
Lasers
X-Rays
Electrons
Detectors
Hardware
Crystals
Geometry
Data Accuracy

Keywords

  • computer programs
  • CrystFEL
  • data processing
  • protein crystallography
  • serial femtosecond crystallography

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

Cite this

White, T. A., Kirian, R., Martin, A. V., Aquila, A., Nass, K., Barty, A., & Chapman, H. N. (2012). CrystFEL: A software suite for snapshot serial crystallography. Journal of Applied Crystallography, 45(2), 335-341. https://doi.org/10.1107/S0021889812002312

CrystFEL : A software suite for snapshot serial crystallography. / White, Thomas A.; Kirian, Richard; Martin, Andrew V.; Aquila, Andrew; Nass, Karol; Barty, Anton; Chapman, Henry N.

In: Journal of Applied Crystallography, Vol. 45, No. 2, 09.02.2012, p. 335-341.

Research output: Contribution to journalArticle

White, TA, Kirian, R, Martin, AV, Aquila, A, Nass, K, Barty, A & Chapman, HN 2012, 'CrystFEL: A software suite for snapshot serial crystallography', Journal of Applied Crystallography, vol. 45, no. 2, pp. 335-341. https://doi.org/10.1107/S0021889812002312
White, Thomas A. ; Kirian, Richard ; Martin, Andrew V. ; Aquila, Andrew ; Nass, Karol ; Barty, Anton ; Chapman, Henry N. / CrystFEL : A software suite for snapshot serial crystallography. In: Journal of Applied Crystallography. 2012 ; Vol. 45, No. 2. pp. 335-341.
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