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Ultra-high resolution 17O solid-state NMR spectroscopy of biomolecules : a comprehensive spectral analysis of monosodium L-glutamate·monohydrate

Research output: Contribution to Journal/MagazineJournal articlepeer-review

  • Alan Wong
  • Andy P. Howes
  • Jonathan R. Yates
  • Watts Anthony
  • Tiit Anupõld
  • Jaan Past
  • Ago Samoson
  • Ray Dupree
  • Mark E. Smith
<mark>Journal publication date</mark>2011
<mark>Journal</mark>Physical Chemistry Chemical Physics
Issue number26
Number of pages12
Pages (from-to)12213-12224
Publication StatusPublished
<mark>Original language</mark>English


Monosodium L-glutamate monohydrate, a multiple oxygen site (eight) compound, is used to demonstrate that a combination of high-resolution solid-state NMR spectroscopic techniques opens up new possibilities for (17)O as a nuclear probe of biomolecules. Eight oxygen sites have been resolved by double rotation (DOR) and multiple quantum (MQ) NMR experiments, despite the (17)O chemical shifts lying within a narrow shift range of <50 ppm. (17)O DOR NMR not only provides high sensitivity and spectral resolution, but also allows a complete set of the NMR parameters (chemical shift anisotropy and electric-field gradient) to be determined from the DOR spinning-sideband manifold. These (17)O NMR parameters provide an important multi-parameter comparison with the results from the quantum chemical NMR calculations, and enable unambiguous oxygen-site assignment and allow the hydrogen positions to be refined in the crystal lattice. The difference in sensitivity between DOR and MQ NMR experiments of oxygen in bio/organic molecules is also discussed. The data presented here clearly illustrates that a high resolution (17)O solid-state NMR methodology is now available for the study of biomolecules, offering new opportunities for resolving structural information and hence new molecular insights.