IUCr journals

MolProbity: all-atom structure validation for macromolecular crystallography

Acta Cryst. (2010). D66, 12–21 (doi.org/10.1107/S0907444909042073)

[Eschew clashes!]

The MolProbity web service will diagnose most local errors in protein or nucleic acid crystal structures and help guide their correction. It uses optimized hydrogen placement and all-atom contact analysis to identify physically impossible steric 'clashes', complemented by updated versions of geometric and torsion-angle criteria, presented as sortable charts and interactive 3D graphics. This article reviews MolProbity features, reports on recent enhancements, and presents evidence that the resulting improvements are beneficially affecting the global database.

V. B. Chen, W. B. Arendall, J. J. Headd, D. A. Keedy, R. M. Immormino, G. J. Kapral, L. W. Murray, J. S. Richardson and D. C. Richardson