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

Artem Y. Lyubimov, Monarin Uervirojnangkoorn, Oliver B. Zeldin, Aaron S. Brewster, Thomas D. Murray, Nicholas K. Sauter, James M. Berger, William I. Weis, Axel T. Brunger

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1057-1064
Number of pages8
JournalJournal of Applied Crystallography
Volume49
DOIs
StatePublished - 2016

Keywords

  • Computer programs
  • Diffraction data processing
  • Indexing and integration
  • Serial femtosecond crystallography
  • X-ray free-electron lasers
  • XFELs

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

Fingerprint

Dive into the research topics of 'IOTA: Integration optimization, triage and analysis tool for the processing of XFEL diffraction images'. Together they form a unique fingerprint.

Cite this