Articles | Volume 2, issue 2
https://doi.org/10.5194/mr-2-843-2021
© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/mr-2-843-2021
© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.
the Creative Commons Attribution 4.0 License.
Research article
| 
25 Nov 2021
Research article |
| 25 Nov 2021
| 25 Nov 2021
NUScon: a community-driven platform for quantitative evaluation of nonuniform sampling in NMR
Yulia Pustovalova
Department of Molecular Biology and Biophysics, UConn Health, Farmington, CT 06030, USA
Frank Delaglio
Institute for Bioscience and Biotechnology Research, National Institute of Standards and Technology and the University of Maryland, Rockville, MD 20850, USA
D. Levi Craft
Department of Molecular Biology and Biophysics, UConn Health, Farmington, CT 06030, USA
Haribabu Arthanari
Department of Cancer Biology, Dana Farber Cancer Institute, Boston, MA 02215, USA
Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02115, USA
Ad Bax
Laboratory of Chemical Physics, NIDDK, National Institutes of Health, Bethesda, MD 20892, USA
Martin Billeter
Department of Chemistry and Molecular Biology, University of Gothenburg, Box 465, Gothenburg 405 30, Sweden
Mark J. Bostock
Department of Biochemistry, University of Cambridge, Cambridge CB2 1GA, UK
Hesam Dashti
Division of Preventive Medicine, Brigham and Women's Hospital, Harvard Medical School, Boston, MA 02215, USA
D. Flemming Hansen
Department of Structural and Molecular Biology, Division of Biosciences, University College London, London WC1E 6BT, UK
Sven G. Hyberts
Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02115, USA
Bruce A. Johnson
Structural Biology Initiative, CUNY Advanced Science Research Center, New York, NY 10031, USA
Krzysztof Kazimierczuk
Centre of New Technologies, University of Warsaw, 02-097 Warsaw, Poland
Hengfa Lu
Department of Electronic Science, Fujian Provincial Key Laboratory of Plasma and Magnetic Resonance, Xiamen University, Xiamen 361005, China
Mark Maciejewski
Department of Molecular Biology and Biophysics, UConn Health, Farmington, CT 06030, USA
Tomas M. Miljenović
Centre for Advanced Imaging, The University of Queensland, 4072 St Lucia, Queensland, Australia
Mehdi Mobli
Centre for Advanced Imaging, The University of Queensland, 4072 St Lucia, Queensland, Australia
Daniel Nietlispach
Department of Biochemistry, University of Cambridge, Cambridge CB2 1GA, UK
Vladislav Orekhov
Department of Chemistry and Molecular Biology, University of Gothenburg, Box 465, Gothenburg 405 30, Sweden
Robert Powers
Department of Chemistry and Nebraska Center for Integrated Biomolecular Communication, University of Nebraska-Lincoln, Lincoln, NE 68588-0304, USA
Xiaobo Qu
Department of Electronic Science, Biomedical Intelligent Cloud R&D Center, Fujian Provincial Key Laboratory of Plasma and Magnetic Resonance, National Institute for Data Science in Health and Medicine, Xiamen University, Xiamen 361005, China
Scott Anthony Robson
Department of Molecular and Cellular Biochemistry, Indiana University, Bloomington, IN 47405, USA
David Rovnyak
Department of Chemistry, Bucknell University, Lewisburg, PA 17837, USA
Gerhard Wagner
Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02115, USA
Jinfa Ying
Laboratory of Chemical Physics, NIDDK, National Institutes of Health, Bethesda, MD 20892, USA
Matthew Zambrello
Department of Molecular Biology and Biophysics, UConn Health, Farmington, CT 06030, USA
Jeffrey C. Hoch
Department of Molecular Biology and Biophysics, UConn Health, Farmington, CT 06030, USA
David L. Donoho
Department of Statistics, Stanford University, Stanford, CA 94305, USA
Department of Molecular Biology and Biophysics, UConn Health, Farmington, CT 06030, USA
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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.
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Nuclear magnetic resonance spectroscopy is at the forefront of analytical methods used in organic chemistry and phytochemistry. Multiplet structure deconvolution has been revisited in the perspective of a robust integration in the computer-assisted workflow of 1D spectra analysis. New features include the management of coupling partners with spin > 1/2, second-order effects and partial signal overlap.
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Short summary
We present the ongoing work of a large, community initiative to establish standards for the processing of nonuniformly sampled NMR experiments. The NUScon software, contest, and archive of spectral evaluation data provide a comprehensive platform for addressing the most challenging questions related to NUS experiments. We will run annual contests and generate a database of results, which will empower us in guiding the NUS community towards a set of best practices.
We present the ongoing work of a large, community initiative to establish standards for the...
