Analysis of proton-proton transfer dynamics in rotating solids and their use for 3D structure determination.
A detailed analysis of proton-proton-transfer dynamics under magic angle spinning NMR is presented. Results obtained on model compounds are evaluated under different experimental conditions and NMR mixing schemes. It is shown that the resulting buildup rates can be interpreted in terms of internuclear proton-proton distances provided that an appropriate theoretical description is chosen. As demonstrated in two test applications, these dependencies can be used in the context of a three-dimensional structure determination in the solid state.
Lange
Adam
A
Max-Planck-Institute for Biophysical Chemistry, Department of NMR-Based Structural Biology, 37077 Göttingen, Germany.
Seidel
Karsten
K
Verdier
Laurent
L
Luca
Sorin
S
Baldus
Marc
M
D000409:Alanine / Q000737:chemistry; D002247:Carbon Isotopes; D005998:Glycine / Q000737:chemistry; D006639:Histidine / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009587:Nitrogen Isotopes; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D009842:Oligopeptides / Q000737:chemistry*; D011487:Protein Conformation; D011522:Protons; D011789:Quantum Theory; D014633:Valine / Q000737:chemistry
D002247:Carbon Isotopes; D009587:Nitrogen Isotopes; D009842:Oligopeptides; D011522:Protons; D006639:Histidine; D014633:Valine; D000409:Alanine; D005998:Glycine