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Asami, S.* ; Porter, J.R.* ; Lange, O.F.* ; Reif, B.

Access to Cα backbone dynamics of biological solids by 13C T1 relaxation and molecular dynamics simulation.

J. Am. Chem. Soc. 137, 1094-1100 (2015)
Open Access Green as soon as Postprint is submitted to ZB.
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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Publication type Article: Journal article
Document type Scientific Article
Keywords 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
Quellenangaben Volume: 137, Issue: 3, Pages: 1094-1100 Article Number: , Supplement: ,
Publisher American Chemical Society (ACS)
Publishing Place Washington
Reviewing status Peer reviewed