TakeTwo: an indexing algorithm suited to still images with known crystal parameters

Acta Crystallogr D Struct Biol. 2016 Aug;72(Pt 8):956-65. doi: 10.1107/S2059798316010706. Epub 2016 Jul 28.

Abstract

The indexing methods currently used for serial femtosecond crystallography were originally developed for experiments in which crystals are rotated in the X-ray beam, providing significant three-dimensional information. On the other hand, shots from both X-ray free-electron lasers and serial synchrotron crystallography experiments are still images, in which the few three-dimensional data available arise only from the curvature of the Ewald sphere. Traditional synchrotron crystallography methods are thus less well suited to still image data processing. Here, a new indexing method is presented with the aim of maximizing information use from a still image given the known unit-cell dimensions and space group. Efficacy for cubic, hexagonal and orthorhombic space groups is shown, and for those showing some evidence of diffraction the indexing rate ranged from 90% (hexagonal space group) to 151% (cubic space group). Here, the indexing rate refers to the number of lattices indexed per image.

Keywords: TakeTwo; X-ray free-electron lasers; XFELs; data processing; serial crystallography.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, N.I.H., Extramural

MeSH terms

  • Algorithms*
  • Crystallography / methods*
  • Crystallography, X-Ray / methods
  • Electrons
  • Lasers
  • Protein Conformation
  • Proteins / chemistry*
  • Synchrotrons
  • Time Factors
  • X-Rays

Substances

  • Proteins