Diffuse X-ray scattering from correlated motions in a protein crystal.

Nature Communications
Steve P MeisburgerNozomi Ando

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.

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Citations

Jul 18, 2020·F1000Research·Michael C ThompsonJose A Rodriguez
May 5, 2021·Acta Crystallographica. Section A, Foundations and Advances·John R Helliwell
Jul 23, 2021·Biochemistry·Da XuNozomi Ando
Sep 19, 2021·Nature Communications·Nicholas M Pearce, Piet Gros

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Methods Mentioned

BETA
X-ray
Bragg
acoustic
chip
chips

Software Mentioned

Matlab
md2diffuse
ccp4
AMBER
REFMAC5
AmberTools
sfall
MD
coot

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