Introduction to macromolecular refinement

Acta Crystallogr D Biol Crystallogr. 2004 Dec;60(Pt 12 Pt 1):2156-68. doi: 10.1107/S090744490402356X. Epub 2004 Nov 26.

Abstract

The process of refinement is such a large problem in function minimization that even the computers of today cannot perform the calculations to properly fit X-ray diffraction data. Each of the refinement packages currently under development reduces the difficulty of this problem by utilizing a unique combination of targets, assumptions and optimization methods. This review summarizes the basic methods and underlying assumptions in the commonly used refinement packages. This information can guide the selection of a refinement package that is best suited for a particular refinement project.

Publication types

  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Algorithms
  • Bayes Theorem
  • Chemical Phenomena
  • Chemistry, Physical
  • Crystallography, X-Ray / methods*
  • Least-Squares Analysis
  • Models, Molecular*
  • Molecular Conformation
  • Proteins / chemistry*
  • Software
  • Stereoisomerism

Substances

  • Proteins