Introduction to macromolecular refinement.
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.
Tronrud
Dale E
DE
Howard Hughes Medical Institute and Institute of Molecular Biology, University of Oregon, Eugene, OR 97403, USA. dale@uoxray.uoregon.edu
D000465:Algorithms; D001499:Bayes Theorem; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D018360:Crystallography, X-Ray / Q000379:methods*; D016018:Least-Squares Analysis; D008958:Models, Molecular; D008968:Molecular Conformation; D011506:Proteins / Q000737:chemistry*; D012984:Software; D013237:Stereoisomerism
D011506:Proteins