Macromolecular refinement by model morphing using non-atomic parameterizations.

ABSTRACT: Refinement is a critical step in the determination of a model which explains the crystallographic observations and thus best accounts for the missing phase components. The scattering density is usually described in terms of atomic parameters; however, in macromolecular crystallography the resolution of the data is generally insufficient to determine the values of these parameters for individual atoms. Stereochemical and geometric restraints are used to provide additional information, but produce interrelationships between parameters which slow convergence, resulting in longer refinement times. An alternative approach is proposed in which parameters are not attached to atoms, but to regions of the electron-density map. These parameters can move the density or change the local temperature fa

SUBMITTER: Cowtan K 

PROVIDER: S-EPMC5947776 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature