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

21 septiembre 2015

Protein flexibility is essential for enzymatic turnover, signalling regulation and protein-protein interactions. 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, if only a single crystal form is available, evidence of concerted motion must be extracted from the spread in the electron density. Diffuse X-ray scattering can help by reporting on correlated atomic displacements.