2JZE

NMR structure of the domain 527-651 of the SARS-CoV nonstructural protein nsp3, single conformer closest to the mean coordinates of an ensemble of twenty energy minimized conformers

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	1.4 mM [U-99% 13C; U-98% 15N] nsp3(527-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
2	3D 1H-13C NOESY ALIPHATIC REGION	1.4 mM [U-99% 13C; U-98% 15N] nsp3(527-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
3	3D 1H-13C NOESY AROMATIC REGION	1.4 mM [U-99% 13C; U-98% 15N] nsp3(527-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	1

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	1.2	Guntert, Mumenthaler and Wuthrich
2	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.