Interpretation of ensembles created by multiple iterative rebuilding of macromolecular models.

ABSTRACT: Automation of iterative model building, density modification and refinement in macromolecular crystallography has made it feasible to carry out this entire process multiple times. By using different random seeds in the process, a number of different models compatible with experimental data can be created. Sets of models were generated in this way using real data for ten protein structures from the Protein Data Bank and using synthetic data generated at various resolutions. Most of the heterogeneity among models produced in this way is in the side chains and loops on the protein surface. Possible interpretations of the variation among models created by repetitive rebuilding were investigated. Synthetic data were created in which a crystal structure was modelled as the average of a set of ;p

SUBMITTER: Terwilliger TC 

PROVIDER: S-EPMC2483474 | biostudies-literature | 2007 May

REPOSITORIES: biostudies-literature