Error estimation and bias correction in phase-improvement calculations

Acta Crystallogr D Biol Crystallogr. 1999 Sep;55(Pt 9):1555-67. doi: 10.1107/s0907444999007416.

Abstract

With the rise of Bayesian methods in crystallography, the error estimates attached to estimated phases are becoming as important as the phase estimates themselves. Phase improvement by density modification can cause problems in this environment because the quality of the resulting phases is usually overestimated. This problem is addressed by an extension of the gamma correction [Abrahams (1997). Acta Cryst. D53, 371-376] to arbitrary density-modification techniques. The degree to which the improved phases are biased by the features of the initial map is investigated in order to determine the limits of the resulting procedure and the quality of the phase-error estimates.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Bayes Theorem
  • Crystallography, X-Ray / methods*
  • Fourier Analysis
  • Mathematical Computing
  • Ribonucleases / chemistry
  • Solvents

Substances

  • Solvents
  • Ribonucleases