A method for intuitively extracting macromolecular dynamics from structural disorder

Nicholas M. Pearce () and Piet Gros
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Nicholas M. Pearce: Utrecht University
Piet Gros: Utrecht University

Nature Communications, 2021, vol. 12, issue 1, 1-11

Abstract: Abstract Macromolecular dynamics manifest as disorder in structure determination, which is subsequently accounted for by displacement parameters (also called temperature factors, or B-factors) or alternate conformations. Though B-factors contain detailed information about structural dynamics, they are the total of multiple sources of disorder, making them difficult to interpret and thus little-used in structural analysis. We report here an analytical approach for decomposing molecular disorder into a parsimonious hierarchical series of contributions, providing an intuitive basis for quantitative structural-dynamics analysis. We demonstrate the decomposition of disorder on example SARS-CoV-2 and STEAP4 structures, from both crystallographic and cryo-electron microscopy data, and reveal how understanding of the macromolecular disorder leads to deeper understanding of molecular motions and flexibility, and suggests hypotheses for molecular mechanisms.

Date: 2021
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DOI: 10.1038/s41467-021-25814-x

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