Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER.

ABSTRACT: Maximum-likelihood X-ray macromolecular structure refinement in BUSTER has been extended with restraints facilitating the exploitation of structural similarity. The similarity can be between two or more chains within the structure being refined, thus favouring NCS, or to a distinct 'target' structure that remains fixed during refinement. The local structural similarity restraints (LSSR) approach considers all distances less than 5.5 Å between pairs of atoms in the chain to be restrained. For each, the difference from the distance between the corresponding atoms in the related chain is found. LSSR applies a restraint penalty on each difference. A functional form that reaches a plateau for large differences is used to avoid the restraints distorting parts of the structure that are not simila

SUBMITTER: Smart OS 

PROVIDER: S-EPMC3322596 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature