Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 137, Issue 43, Pages 13796-13799Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.5b09964
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Funding
- French National Research Agency [ANR-12-BS08-0016-01]
- Labex ARCANE [ANR-11-LABX-0003-01]
- RTB
- CEA Phare research program (A3DN project)
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NMR crystallography of organic molecules at natural isotopic abundance (NA) strongly relies on the comparison of assigned experimental and computed NMR chemical shifts. However, a broad applicability of this approach is often hampered by the still limited H-1 resolution and/or difficulties in assigning C-13 and N-15 resonances without the use of structure-based chemical shift calculations. As shown here, such difficulties can be overcome by C-13-C-13 and for the first time N-15-C-13 correlation experiments, recorded with the help of dynamic nuclear polarization. We present the complete de novo C-13 and N-15 resonance assignment at NA of a self-assembled 2'-deoxyguanosine derivative presenting two different molecules in the asymmetric crystallographic unit cell. This de novo assignment method is exclusively based on aforementioned correlation spectra and is an important addition to the NMR crystallography approach, rendering firstly H-1 assignment straightforward, and being secondly a prerequisite for distance measurements with solid-state NMR.
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