Combining direct methods with isomorphous replacement or anomalous scattering data. VIII. Phasing experimental SIR data with the replacing atoms in a centrosymmetric arrangement

Acta Crystallogr D Biol Crystallogr. 1999 Apr;55(Pt 4):846-8. doi: 10.1107/s0907444998017703.

Abstract

A multisolution direct method has been proposed to resolve the phase ambiguity intrinsic in single isomorphous replacement data of proteins with the replacing atoms in a centrosymmetric arrangement. The phase ambiguity of each reflection is in fact a 'sign ambiguity' of the phase difference between the phase of the native protein and that of the replacing atoms, i.e. +/- |Deltatheta| = theta - theta'. The P+ probability formula can be used to derive the signs. The multisolution phasing procedure is initiated using random starting values of P+. A cluster analysis is used instead of figures of merit to find the correct solution. The direct-method phases can be further improved by density-modification techniques. The method was tested with the experimental SIR data at 2 A resolution from a known protein aPP; satisfactory results were obtained.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Chick Embryo
  • Cluster Analysis
  • Crystallography, X-Ray / methods
  • Mathematical Computing
  • Models, Molecular
  • Pancreatic Polypeptide / chemistry*
  • Scattering, Radiation

Substances

  • Pancreatic Polypeptide