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Access to Cα backbone dynamics of biological solids by 13C T1 relaxation and molecular dynamics simulation.
J. Am. Chem. Soc. 137, 1094-1100 (2015)
We introduce a labeling scheme for magic angle spinning (MAS) solid-state NMR that is based on deuteration in combination with dilution of the carbon spin system. The labeling strategy achieves spectral editing by simplification of the HinnodataalphaCinnodataalpha and aliphatic side chain spectral region. A reduction in both proton and carbon spin density in combination with fast spinning (≥50 kHz) is essential to retrieve artifact-free 13C-R1 relaxation data for aliphatic carbons. We obtain good agreement between the NMR experimental data and order parameters extracted from a molecular dynamics (MD) trajectory, which indicates that carbon based relaxation parameters can yield complementary information on protein backbone as well as side chain dynamics. (Graph Presented).
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Publikationstyp
Artikel: Journalartikel
Dokumenttyp
Wissenschaftlicher Artikel
Schlagwörter
State Nmr-spectroscopy; Spin-lattice-relaxation; Chemical-shift Anisotropy; Nuclear-magnetic-resonance; Model-free Approach; X-ray-structure; Cross-correlation; Protein Dynamics; Quantitative-analysis; Ultrahigh-resolution
ISSN (print) / ISBN
0002-7863
e-ISSN
1520-5126
Zeitschrift
Journal of the American Chemical Society
Quellenangaben
Band: 137,
Heft: 3,
Seiten: 1094-1100
Verlag
American Chemical Society (ACS)
Verlagsort
Washington
Nichtpatentliteratur
Publikationen
Begutachtungsstatus
Peer reviewed
Institut(e)
Institute of Structural Biology (STB)