Atomic-resolution structural dynamics in crystalline proteins from NMR and molecular simulation

Luca Mollica, Maria Baias, Józef R. Lewandowski, Benjamin J. Wylie, Lindsay J. Sperling, Chad M. Rienstra, Lyndon Emsley, Martin Blackledge

Research output: Contribution to journalArticle

Abstract

Solid-state NMR can provide atomic-resolution information about protein motions occurring on a vast range of time scales under similar conditions to those of X-ray diffraction studies and therefore offers a highly complementary approach to characterizing the dynamic fluctuations occurring in the crystal. We compare experimentally determined dynamic parameters, spin relaxation, chemical shifts, and dipolar couplings, to values calculated from a 200 ns MD simulation of protein GB1 in its crystalline form, providing insight into the nature of structural dynamics occurring within the crystalline lattice. This simulation allows us to test the accuracy of commonly applied procedures for the interpretation of experimental solid-state relaxation data in terms of dynamic modes and time scales. We discover that the potential complexity of relaxation-active motion can lead to significant under- or overestimation of dynamic amplitudes if different components are not taken into consideration.

Original languageEnglish (US)
Pages (from-to)3657-3662
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume3
Issue number23
DOIs
StatePublished - Dec 6 2012

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dynamic structural analysis
Structural dynamics
Nuclear magnetic resonance
Crystalline materials
proteins
Proteins
nuclear magnetic resonance
simulation
solid state
Chemical shift
Crystal lattices
chemical equilibrium
X ray diffraction
Crystals
diffraction
crystals
x rays

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Mollica, L., Baias, M., Lewandowski, J. R., Wylie, B. J., Sperling, L. J., Rienstra, C. M., ... Blackledge, M. (2012). Atomic-resolution structural dynamics in crystalline proteins from NMR and molecular simulation. Journal of Physical Chemistry Letters, 3(23), 3657-3662. https://doi.org/10.1021/jz3016233

Atomic-resolution structural dynamics in crystalline proteins from NMR and molecular simulation. / Mollica, Luca; Baias, Maria; Lewandowski, Józef R.; Wylie, Benjamin J.; Sperling, Lindsay J.; Rienstra, Chad M.; Emsley, Lyndon; Blackledge, Martin.

In: Journal of Physical Chemistry Letters, Vol. 3, No. 23, 06.12.2012, p. 3657-3662.

Research output: Contribution to journalArticle

Mollica, L, Baias, M, Lewandowski, JR, Wylie, BJ, Sperling, LJ, Rienstra, CM, Emsley, L & Blackledge, M 2012, 'Atomic-resolution structural dynamics in crystalline proteins from NMR and molecular simulation', Journal of Physical Chemistry Letters, vol. 3, no. 23, pp. 3657-3662. https://doi.org/10.1021/jz3016233
Mollica, Luca ; Baias, Maria ; Lewandowski, Józef R. ; Wylie, Benjamin J. ; Sperling, Lindsay J. ; Rienstra, Chad M. ; Emsley, Lyndon ; Blackledge, Martin. / Atomic-resolution structural dynamics in crystalline proteins from NMR and molecular simulation. In: Journal of Physical Chemistry Letters. 2012 ; Vol. 3, No. 23. pp. 3657-3662.
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