Direct-method SAD phasing with partial-structure iteration: towards automation

Acta Crystallogr D Biol Crystallogr. 2004 Nov;60(Pt 11):1991-6. doi: 10.1107/S0907444904023893. Epub 2004 Oct 20.

Abstract

The probability formula of direct-method SAD (single-wavelength anomalous diffraction) phasing proposed by Fan & Gu (1985, Acta Cryst. A41, 280-284) contains partial-structure information in the form of a Sim-weighting term. Previously, only the substructure of anomalous scatterers has been included in this term. In the case that the subsequent density modification and model building yields only structure fragments, which do not straightforwardly lead to the complete solution, the partial structure can be fed back into the Sim-weighting term of the probability formula in order to strengthen its phasing power and to benefit the subsequent automatic model building. The procedure has been tested with experimental SAD data from two known proteins with copper and sulfur as the anomalous scatterers.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Automation
  • Azurin / analogs & derivatives*
  • Azurin / chemistry*
  • Crystallography, X-Ray / methods*
  • Endo-1,4-beta Xylanases / chemistry*
  • Models, Molecular
  • Protein Structure, Tertiary

Substances

  • rusticyanin
  • Azurin
  • Endo-1,4-beta Xylanases