Journal Article

FZJ-2015-06932

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Observing the overall rocking motion of a protein in a crystal

Ma, P. ; Xue, Y. ; Coquelle, N. ; Haller, J. D. ; Yuwen, T. ; Ayala, I. ; Mikhailovskii, O. ; Willbold, D.FZJ* ; Colletier, J.-P. (Corresponding author) ; Skrynnikov, N. R. (Corresponding author) ; Schanda, P. (Corresponding author)

2015
Nature Publishing Group London

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Please use a persistent id in citations: http://hdl.handle.net/2128/9554  doi:10.1038/ncomms9361

Abstract: The large majority of three-dimensional structures of biological macromolecules have been determined by X-ray diffraction of crystalline samples. High-resolution structure determination crucially depends on the homogeneity of the protein crystal. Overall 'rocking' motion of molecules in the crystal is expected to influence diffraction quality, and such motion may therefore affect the process of solving crystal structures. Yet, so far overall molecular motion has not directly been observed in protein crystals, and the timescale of such dynamics remains unclear. Here we use solid-state NMR, X-ray diffraction methods and μs-long molecular dynamics simulations to directly characterize the rigid-body motion of a protein in different crystal forms. For ubiquitin crystals investigated in this study we determine the range of possible correlation times of rocking motion, 0.1-100 μs. The amplitude of rocking varies from one crystal form to another and is correlated with the resolution obtainable in X-ray diffraction experiments.

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Contributing Institute(s):

1. Strukturbiochemie (ICS-6)

Research Program(s):

1. 551 - Functional Macromolecules and Complexes (POF3-551) (POF3-551)

Appears in the scientific report 2015

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