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  Understanding conformational dynamics from macromolecular crystal diffuse scattering

Mazumder, P., & Ayyer, K. (2021). Understanding conformational dynamics from macromolecular crystal diffuse scattering. doi:10.1101/2021.02.11.429988.

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2021.02.11.429988v2.full.pdf (Preprint), 5MB
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2021.02.11.429988v2.full.pdf
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The copyright holder for this preprint (which was not certified by peer review) is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity.

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Mazumder, P.1, 2, 3, Author              
Ayyer, K.1, 2, 3, Author              
Affiliations:
1Computational Nanoscale Imaging, Condensed Matter Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3012829              
2Center for Free Electron Laser Science, ou_persistent22              
3The Hamburg Center for Ultrafast Imaging, ou_persistent22              

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 Abstract: All macromolecular crystals contain some extent of disorder. The diffraction from such crystals contains diffuse scattering in addition to Bragg peaks and this scattering contains information about correlated displacements in the constituent molecules. While much work has been performed recently in decoding the dynamics of the crystalline ordering, the goal of understanding the internal dynamics of the molecules within a unit cell has been out-of-reach. In this article, we propose a general framework to extract the internal conformational modes of a macromolecule from diffuse scattering data. We combine insights on the distribution of diffuse scattering from short- and long-range disorder with a Bayesian global optimization algorithm to obtain the best fitting internal motion modes to the data. To illustrate the efficacy of the method, we apply it to a publicly available dataset from triclinic lysozyme. Our mostly parameter-free approach can enable the recovery of a much richer, dynamic structure from macromolecular crystallography.

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Language(s): eng - English
 Dates: 2021-03-04
 Publication Status: Published online
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: DOI: 10.1101/2021.02.11.429988
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