Fast Magic-Angle-Spinning 19 F Spin Exchange NMR for Determining Nanometer 19 F-19 F Distances in Proteins and Pharmaceutical Compounds

The Journal of Physical Chemistry. B
Matthias RoosMei Hong

Abstract

Internuclear distances measured using NMR provide crucial constraints of three-dimensional structures but are often restricted to about 5 Å due to the weakness of nuclear-spin dipolar couplings. For studying macromolecular assemblies in biology and materials science, distance constraints beyond 1 nm will be extremely valuable. Here we present an extensive and quantitative analysis of the feasibility of 19F spin exchange NMR for precise and robust measurements of interatomic distances up to 1.6 nm at a magnetic field of 14.1 T, under 20-40 kHz magic-angle spinning (MAS). The measured distances are comparable to those achievable from paramagnetic relaxation enhancement but have higher precision, which is better than ±1 Å for short distances and ±2 Å for long distances. For 19F spins with the same isotropic chemical shift but different anisotropic chemical shifts, intermediate MAS frequencies of 15-25 kHz without 1H irradiation accelerate spin exchange. For spectrally resolved 19F-19F spin exchange, 1H-19F dipolar recoupling significantly speeds up 19F-19F spin exchange. On the basis of data from five fluorinated synthetic, pharmaceutical, and biological compounds, we obtained two general curves for spin exchange between CF groups...Continue Reading

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Citations

Sep 19, 2018·Angewandte Chemie·Mingzhang WangTatyana Polenova
Oct 2, 2019·Angewandte Chemie·Shehrazade JekhmaneMarkus Weingarth
Jun 20, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Kai XueLoren B Andreas
Aug 15, 2019·The Journal of Biological Chemistry·Myungwoon LeeMei Hong
Feb 24, 2020·Journal of Biomolecular NMR·Alexander A ShcherbakovMei Hong
Jan 10, 2021·Nature Communications·Alexander A ShcherbakovMei Hong
Mar 25, 2019·Current Opinion in Structural Biology·Matthew R Elkins, Mei Hong
Apr 30, 2021·Current Opinion in Structural Biology·Marta BonaccorsiGuido Pintacuda
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Apr 30, 2019·The Journal of Physical Chemistry. B·Alexander A ShcherbakovMei Hong
Mar 16, 2019·Journal of the American Chemical Society·Manman LuTatyana Polenova
Oct 26, 2021·Chemical Reviews·Alexander A ShcherbakovMei Hong
Nov 12, 2021·Journal of Molecular Biology·Nhi TranMei Hong

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