Overview of refinement procedures within REFMAC5: utilizing data from different sources.

ABSTRACT: Refinement is a process that involves bringing into agreement the structural model, available prior knowledge and experimental data. To achieve this, the refinement procedure optimizes a posterior conditional probability distribution of model parameters, including atomic coordinates, atomic displacement parameters (B factors), scale factors, parameters of the solvent model and twin fractions in the case of twinned crystals, given observed data such as observed amplitudes or intensities of structure factors. A library of chemical restraints is typically used to ensure consistency between the model and the prior knowledge of stereochemistry. If the observation-to-parameter ratio is small, for example when diffraction data only extend to low resolution, the Bayesian framework implemented in R

SUBMITTER: Kovalevskiy O 

PROVIDER: S-EPMC5947762 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature