Modified phased translation functions and their application to molecular-fragment location

Acta Crystallogr D Biol Crystallogr. 1998 Sep 1;54(Pt 5):750-6. doi: 10.1107/s0907444997016247.

Abstract

Direct methods at high resolution have depended on the resolution of atomic like features in the map. At data resolutions more typical for protein structures (2-3 A) individual atoms may not be resolved, so larger features must be identified. At one extreme the whole molecule may be located using the diffraction magnitudes alone by the molecular-replacement method. At the other extreme it is possible to locate individual residues in a well phased map. In this paper an intermediate problem is addressed: the location of multi-residue fragments on the basis of weak phase information. An agreement function based on the mean-squared difference between model and map over a masked region is shown to be more effective than a simple overlap integral, and may be efficiently calculated by Fourier methods. The techniques are compared using poorly phased electron-density maps at approximately 3 A for the proteins RNAse and O6-methylguanine-DNA-methyltransferase.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Computer Simulation*
  • Crystallography, X-Ray*
  • Fourier Analysis
  • Models, Molecular*
  • O(6)-Methylguanine-DNA Methyltransferase / chemistry
  • Protein Conformation*
  • Ribonucleases / chemistry

Substances

  • O(6)-Methylguanine-DNA Methyltransferase
  • Ribonucleases