Ontology highlight
ABSTRACT:
SUBMITTER: Burnley BT
PROVIDER: S-EPMC3524795 | biostudies-literature | 2012 Dec
REPOSITORIES: biostudies-literature
Burnley B Tom BT Afonine Pavel V PV Adams Paul D PD Gros Piet P
eLife 20121218
Single-structure models derived from X-ray data do not adequately account for the inherent, functionally important dynamics of protein molecules. We generated ensembles of structures by time-averaged refinement, where local molecular vibrations were sampled by molecular-dynamics (MD) simulation whilst global disorder was partitioned into an underlying overall translation-libration-screw (TLS) model. Modeling of 20 protein datasets at 1.1-3.1 Å resolution reduced cross-validated R(free) values by ...[more]