PDBsum entry 6o2h

Hydrolase

PDB id: 6o2h

Contents

Protein chain

129 a.a.

Ligands

NO3 ×7

Metals

_CL

Waters ×92

References listed in PDB file

Key reference

• Title: Diffuse X-Ray scattering from correlated motions in a protein crystal.
• Authors: S.P.Meisburger, D.A.Case, N.Ando.
• Ref.: Nat Commun, 2020, 11, 1271. [DOI no: 10.1038/s41467-020-14933-6]
• PubMed id: 32152274

Abstract

Protein dynamics are integral to biological function, yet few techniques are sensitive to collective atomic motions. A long-standing goal of X-ray crystallography has been to combine structural information from Bragg diffraction with dynamic information contained in the diffuse scattering background. However, the origin of macromolecular diffuse scattering has been poorly understood, limiting its applicability. We present a finely sampled diffuse scattering map from triclinic lysozyme with unprecedented accuracy and detail, clearly resolving both the inter- and intramolecular correlations. These correlations are studied theoretically using both all-atom molecular dynamics and simple vibrational models. Although lattice dynamics reproduce most of the diffuse pattern, protein internal dynamics, which include hinge-bending motions, are needed to explain the short-ranged correlations revealed by Patterson analysis. These insights lay the groundwork for animating crystal structures with biochemically relevant motions.