Predicting X-ray diffuse scattering from translation-libration-screw structural ensembles

Protein flexibility is essential for enzymatic turnover, signalling regulation and protein-protein interactions. The motions enabling these functions vary in length from a few angstroms to many nanometres and include transitions between side-chain rotamers, loop openings and closings, and rigid-body subunit rotations. Multiple crystal structures are routinely compared to identify these motions and to derive hypotheses about the role of correlated motions in executing protein function. However, i...