Ensembles generated from crystal structures of single distant homologues solve challenging molecular-replacement cases in AMPLE.

ABSTRACT: Molecular replacement (MR) is the predominant route to solution of the phase problem in macromolecular crystallography. Although routine in many cases, it becomes more effortful and often impossible when the available experimental structures typically used as search models are only distantly homologous to the target. Nevertheless, with current powerful MR software, relatively small core structures shared between the target and known structure, of 20-40% of the overall structure for example, can succeed as search models where they can be isolated. Manual sculpting of such small structural cores is rarely attempted and is dependent on the crystallographer's expertise and understanding of the protein family in question. Automated search-model editing has previously been performed on the basis

SUBMITTER: Rigden DJ 

PROVIDER: S-EPMC5947759 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature