New tools in MolProbity validation: CaBLAM for CryoEM backbone, UnDowser to rethink "waters," and NGL Viewer to recapture online 3D graphics.

ABSTRACT: The MolProbity web service provides macromolecular model validation to help correct local errors, for the structural biology community worldwide. Here we highlight new validation features, and also describe how we are fighting back against outside developments which compromise that mission. Our new tool called UnDowser analyzes the properties and context of clashing HOH "waters" to diagnose what they might actually represent; a dozen distinct scenarios are illustrated and described. We now treat alternate conformations more thoroughly, and switching to the Neo4j database (graphical rather than relational) enables cleaner, more comprehensive, and much larger reference datasets. A problematic outside change is that refinement software now increasingly restrains traditional validation criteri

SUBMITTER: Prisant MG 

PROVIDER: S-EPMC6933861 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature