SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 3D HNCA 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
2 3D HNCO 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
3 3D HN(CO)CA 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
4 3D HN(CA)CO 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
5 3D HNCACB 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
6 3D HCCH-TOCSY 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
7 3D HNHA 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
8 3D-13C/15N-filtered NOESY-13C-HSQC 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
9 3D-13C/15N-filtered NOESY-15N-HSQC 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
10 2D w1-13C/15N-filtered NOESY 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
11 2D-w1,w2-13C/15N-filtered NOESY 1 mM [U-100% 13C; U-100% 15N] SARS-CoV2 nsp3 macrodomain (nsp3b), 1.1 mM sulfamoyl-GS441524, 25 mM TRIS, 150 mM sodium chloride, 3 mM TCEP, 95% H2O/5% D2O 180 95% H2O/5% D2O 6.5 atmospheric 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing The structure was obtained by taking the fixed coordinates of the X-ray structure 6W6Y and using the intermolecular NMR restraints to get the structure of the complex 2
NMR Ensemble Information
Conformer Selection Criteria structures with the least restraint violations
Conformers Calculated Total Number 100
Conformers Submitted Total Number 10
Representative Model 1 (fewest violations)
Computation: NMR Software
# Classification Version Software Name Author
1 chemical shift assignment ? CARA Keller and Wuthrich
2 structure calculation ? CYANA Guntert, Mumenthaler and Wuthrich
3 processing ? TopSpin Bruker Biospin
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