Introduction to refinement
Lynn F. Ten Eyck, Keith David Watenpaugh · International Tables for Crystallography · 2006
This chapter provides an introduction to refinement and concentrates on the special features of macromolecular crystallography. Topics covered include: least squares and maximum likelihood; optimization methods; resolution, accuracy, completeness and weighting of data; optimization methods; and models and model evaluation. Keywords: R factors; Rfree; data completeness; data resolution; least-squares methods; maximum likelihood; model evaluation; optimization methods; refinement; singularity in refinement; weighting