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A method for intuitively extracting macromolecular dynamics from structural disorder.

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.

SUBMITTER: Pearce NM

PROVIDER: S-EPMC8448762 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature

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A method for intuitively extracting macromolecular dynamics from structural disorder.

Pearce Nicholas M NM Gros Piet P

Nature communications 20210917 1

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 par ...[more]

PMID: 34535675

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A method for intuitively extracting macromolecular dynamics from structural disorder.

Publications

A method for intuitively extracting macromolecular dynamics from structural disorder.

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