Experiment: 2K87

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.4 mM [U-99% 13C; U-99% 15N] SARS-CoV nsp3e, 2 mM sodium azide, 50 mM sodium phosphate, 50 mM sodium chloride, 10 % D2O, 0.1 mM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
2	2D 1H-13C HSQC	1.4 mM [U-99% 13C; U-99% 15N] SARS-CoV nsp3e, 2 mM sodium azide, 50 mM sodium phosphate, 50 mM sodium chloride, 10 % D2O, 0.1 mM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
3	3D CBCA(CO)NH	1.4 mM [U-99% 13C; U-99% 15N] SARS-CoV nsp3e, 2 mM sodium azide, 50 mM sodium phosphate, 50 mM sodium chloride, 10 % D2O, 0.1 mM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
4	3D HNCO	1.4 mM [U-99% 13C; U-99% 15N] SARS-CoV nsp3e, 2 mM sodium azide, 50 mM sodium phosphate, 50 mM sodium chloride, 10 % D2O, 0.1 mM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
5	3D HNCA	1.4 mM [U-99% 13C; U-99% 15N] SARS-CoV nsp3e, 2 mM sodium azide, 50 mM sodium phosphate, 50 mM sodium chloride, 10 % D2O, 0.1 mM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
6	3D HNCACB	1.4 mM [U-99% 13C; U-99% 15N] SARS-CoV nsp3e, 2 mM sodium azide, 50 mM sodium phosphate, 50 mM sodium chloride, 10 % D2O, 0.1 mM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
7	3D 1H-15N NOESY	1.4 mM [U-99% 13C; U-99% 15N] SARS-CoV nsp3e, 2 mM sodium azide, 50 mM sodium phosphate, 50 mM sodium chloride, 10 % D2O, 0.1 mM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
8	3D 1H-13C NOESY	1.4 mM [U-99% 13C; U-99% 15N] SARS-CoV nsp3e, 2 mM sodium azide, 50 mM sodium phosphate, 50 mM sodium chloride, 10 % D2O, 0.1 mM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
9	3D HCCH-TOCSY	1.4 mM [U-99% 13C; U-99% 15N] SARS-CoV nsp3e, 2 mM sodium azide, 50 mM sodium phosphate, 50 mM sodium chloride, 10 % D2O, 0.1 mM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298
10	3D H(CCO)NH	1.4 mM [U-99% 13C; U-99% 15N] SARS-CoV nsp3e, 2 mM sodium azide, 50 mM sodium phosphate, 50 mM sodium chloride, 10 % D2O, 0.1 mM DSS	90% H2O/10% D2O	0.2	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	700
2	Bruker	AVANCE	800
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	1.x	Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	CARA	1.5	Keller and Wuthrich
3	peak picking	CARA	1.5	Keller and Wuthrich
4	refinement	OPAL	1	Luginbuhl, Guntert, Billeter and Wuthrich
5	peak picking	OPAL	1	Luginbuhl, Guntert, Billeter and Wuthrich
6	processing	TopSpin	1.3	Bruker Biospin
7	collection	TopSpin	1.3	Bruker Biospin
8	structure solution	CANDID		Herrmann, Guntert and Wuthrich

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.