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

Robertson, Angus J.; Ying, Jinfa; Bax, Ad

doi:https://doi.org/10.5194/mr-2-129-2021

Articles | Volume 2, issue 1

https://doi.org/10.5194/mr-2-129-2021

© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.

Special issue:

Robert Kaptein Festschrift

https://doi.org/10.5194/mr-2-129-2021

© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 2, issue 1

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

Supplement

https://doi.org/10.5194/mr-2-129-2021-supplement

Data sets

Time domain data, acquisition parameters, and processing scripts of 4D NMR data A. Robertson, J. Ying and A. Bax https://zenodo.org/record/4625615

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.