On the combination of molecular replacement and single-wavelength anomalous diffraction phasing for automated structure determination

Santosh Panjikar, Venkataraman Parthasarathy, Victor S. Lamzin, Manfred S. Weiss, Paul A. Tucker

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116 Citations (Scopus)

Abstract

A combination of molecular replacement and single-wavelength anomalous diffraction phasing has been incorporated into the automated structure-determination platform Auto-Rickshaw. The complete MRSAD procedure includes molecular replacement, model refinement, experimental phasing, phase improvement and automated model building. The improvement over the standard SAD or MR approaches is illustrated by ten test cases taken from the JCSG diffraction data-set database. Poor MR or SAD phases with phase errors larger than 70° can be improved using the described procedure and a large fraction of the model can be determined in a purely automatic manner from X-ray data extending to better than 2.6 Å resolution.

Original languageEnglish
Pages (from-to)1089-1097
Number of pages9
JournalActa Crystallographica Section D: Biological Crystallography
Volume65
Issue number10
DOIs
Publication statusPublished - 2009
Externally publishedYes

Keywords

  • Automated structure determination
  • Molecular replacement
  • Single-wavelength anomalous diffraction

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