Simulation of modulated protein crystal structure and diffraction data in a supercell and in superspace

Jeffrey J. Lovelace, Peter D. Simone, Václav Petříček, Gloria E.O. Borgstahl

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

The toolbox for computational protein crystallography is full of easy-to-use applications for the routine solution and refinement of periodic diffraction data sets and protein structures. There is a gap in the available software when it comes to aperiodic crystallographic data. Current protein crystallography software cannot handle modulated data, and small-molecule software for aperiodic crystallography cannot work with protein structures. To adapt software for modulated protein data requires training data to test and debug the changed software. Thus, a comprehensive training data set consisting of atomic positions with associated modulation functions and the modulated structure factors packaged as both a three-dimensional supercell and as a modulated structure in (3+1)D superspace has been created. The (3+1)D data were imported into Jana2006; this is the first time that this has been performed for protein data.

Original languageEnglish (US)
Pages (from-to)1062-1072
Number of pages11
JournalActa Crystallographica Section D: Biological Crystallography
Volume69
Issue number6
DOIs
StatePublished - Jun 1 2013

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Keywords

  • average structure
  • disorder
  • modulated structures
  • protein
  • q vectors
  • satellite reflections
  • supercells
  • superspace

ASJC Scopus subject areas

  • Structural Biology

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