Refinement at atomic resolution
Zbigniew Dauter, G. N. Murshudov, Keith S. Wilson · International Tables for Crystallography · 2012
The first part of this chapter gives a definition of atomic resolution. This is followed by a discussion of data quality and anisotropic scaling of data. Computational algorithms and strategies are then covered as are computational options and tactics. Those features of the refined model that are especially enhanced in an atomic resolution analysis are described. Finally, the biological issues that are addressed by analysis of macromolecular structures at atomic resolution are discussed. Keywords: ab initio phasing; alternative conformations; anisotropic scaling; atomic displacement parameters; atomic resolution; automatic location of water sites; bulk solvent modelling; constraints; deformation density; fast Fourier transform; least-squares methods; ligands at atomic resolution; maximum likelihood; metal ions at atomic resolution; partial occupancy; phasing; refinement; restraints; scaling; solvent