Applying an empirical hydropathic forcefield in refinement may improve low-resolution protein X-ray crystal structures.

ABSTRACT:

Background

The quality of X-ray crystallographic models for biomacromolecules refined from data obtained at high-resolution is assured by the data itself. However, at low-resolution, >3.0 Å, additional information is supplied by a forcefield coupled with an associated refinement protocol. These resulting structures are often of lower quality and thus unsuitable for downstream activities like structure-based drug discovery.

Methodology

An X-ray crystallography refinement protocol that enhances standard methodology by incorporating energy terms from the HINT (Hydropathic INTeractions) empirical forcefield is described. This protocol was tested by refining synthetic low-resolution structural data derived from 25 diverse high-resolution structures, and referencing the resulting

SUBMITTER: Koparde VN 

PROVIDER: S-EPMC3016398 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature