Articles | Volume 2, issue 1
https://doi.org/10.5194/mr-2-129-2021
https://doi.org/10.5194/mr-2-129-2021
Research article
 | 
13 Apr 2021
Research article |  | 13 Apr 2021

Four-dimensional NOE-NOE spectroscopy of SARS-CoV-2 Main Protease to facilitate resonance assignment and structural analysis

Angus J. Robertson, Jinfa Ying, and Ad Bax

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Cited articles

Altincekic, N.: Large-scale recombinant production of the SARS-CoV-2 proteome for high-throughput and structural biology applications, Frontiers in Molecular Biosciences, accepted, available at: https://covid19-nmr.de/publications/large-scale- recombinant-production-of-the-sars-cov-2-proteome-for-high-throughput-and-structural-biology-applications/, last access: 12 April 2021. 
Barnes, C. A., Shen, Y., Ying, J. F., Takagi, Y., Torchia, D. A., Sellers, J. R., and Bax, A.: Remarkable Rigidity of the Single alpha-Helical Domain of Myosin-VI As Revealed by NMR Spectroscopy, J. Am. Chem. Soc., 141, 9004–9017, https://doi.org/10.1021/jacs.9b03116, 2019. 
Boelens, R., Koning, T. M. G., and Kaptein, R.: Determination of Biomolecular Structures From Proton-Proton Noes Using a Relaxation Matrix Approach, J. Mol. Struct., 173, 299–311, 1988. 
Boelens, R., Vuister, G. W., Koning, T. M. G., and Kaptein, R.: Observation of spin diffusion in biomolecules by 3-dimensional NOE-NOE spectroscopy, J. Am. Chem. Soc., 111, 8525–8526, https://doi.org/10.1021/ja00204a039, 1989. 
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Short summary
NMR study of large proteins such as SARS-CoV-2 Main Protease can be challenging when exchange broadening, multiple stable conformations, and back-exchanging the fully deuterated chain pose problems. We demonstrate that 4D NMR, including an extension of 3D NOE-NOE spectroscopy, provides an effective tool for spectral analysis. In combination with X-ray coordinates, the 4D NMR data are particularly useful for extending and validating assignments and for probing structural features.