Generation, representation and flow of phase information in structure determination: recent developments in and around SHARP 2.0

Acta Crystallogr D Biol Crystallogr. 2003 Nov;59(Pt 11):2023-30. doi: 10.1107/s0907444903017694. Epub 2003 Oct 23.


The methods for treating experimental data in the isomorphous replacement and anomalous scattering methods of macromolecular phase determination have undergone considerable evolution since their inception 50 years ago. The successive formulations used are reviewed, from the most simplistic viewpoint to the most advanced, including the exploration of some blind alleys. A new treatment is proposed and demonstrated for the improved encoding and subsequent exploitation of phase information in the complex plane. It is concluded that there is still considerable scope for further improvements in the statistical analysis of phase information, which touch upon numerous fundamental issues related to data processing and experimental design.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Bayes Theorem
  • Crystallography, X-Ray / methods*
  • Heme / chemistry
  • Heme / metabolism
  • Iron / chemistry
  • Iron / metabolism
  • Likelihood Functions
  • Models, Molecular
  • Molecular Conformation
  • Peptides / chemistry
  • Research Design


  • Peptides
  • Heme
  • Iron