MolProbity is a structure-validation web service that provides broad-spectrum solidly based
evaluation of model quality at both the global and local levels for both proteins and nucleic …

X-ray crystallography is a critical tool in the study of biological systems. It is able to provide
information that has been a prerequisite to understanding the fundamentals of life. It is also a …

Macromolecular X-ray crystallography is routinely applied to understand biological
processes at a molecular level. However, significant time and effort are still required to solve …

Rotamer libraries are used in protein structure determination, prediction, and design. The
backbone-dependent rotamer library consists of rotamer frequencies, mean dihedral angles …

What conformations do protein molecules populate in solution? Crystallography provides a
high-resolution description of protein structure in the crystal environment, while NMR …

This report presents the conclusions of the X-ray Validation Task Force of the worldwide
Protein Data Bank (PDB). The PDB has expanded massively since current criteria for …

Traditional methods for macromolecular refinement often have limited success at low
resolution (3.0–3.5 Å or worse), producing models that score poorly on crystallographic and …

The ability of coronaviruses to infect humans is invariably associated with their binding
strengths to human receptor proteins. Both SARS-CoV-2, initially named 2019-nCoV, and …

Protein structures are essential in modern biology yet experimental methods are far from
being able to catch up with the rapid increase in available genomic data. Computational …

Here we describe the updated MolProbity rotamer‐library distributions derived from an order‐
of‐magnitude larger and more stringently quality‐filtered dataset of about 8000 (vs. 500) …