Shift-field refinement of macromolecular atomic models.

ABSTRACT: The aim of crystallographic structure solution is typically to determine an atomic model which accurately accounts for an observed diffraction pattern. A key step in this process is the refinement of the parameters of an initial model, which is most often determined by molecular replacement using another structure which is broadly similar to the structure of interest. In macromolecular crystallography, the resolution of the data is typically insufficient to determine the positional and uncertainty parameters for each individual atom, and so stereochemical information is used to supplement the observational data. Here, a new approach to refinement is evaluated in which a `shift field' is determined which describes changes to model parameters affecting whole regions of the model rather than

SUBMITTER: Cowtan K 

PROVIDER: S-EPMC7709196 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature