Experiment: 2RNK

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-98% 15N] nsp3(513-651), 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	2D 1H-13C HSQC	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 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 HNCA	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
4	3D HNCACB	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
5	3D CBCA(CO)NH	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
6	3D HNCO	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
7	3D HCCH-TOCSY	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
8	3D HCCH-COSY	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
9	3D C(CO)NH	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
10	3D H(CCO)NH	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
11	3D 1H-15N TOCSY	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
12	3D 1H-15N NOESY	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
13	3D 1H-13C NOESY aliphatic region	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 25 mM sodium phosphate, 150 mM sodium chloride, 2 mM sodium azide, 10 % D2O	90% H2O/10% D2O	0.227	6.5	ambient	298
14	3D 1H-13C NOESY aromatic region	1.2 mM [U-99% 13C; U-98% 15N] nsp3(513-651), 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	600
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	12 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	CYANA	1.3	Bruker Biospin
2	processing	CYANA	1.3	Bruker Biospin
3	data analysis	CARA		Keller and Wuthrich
4	chemical shift assignment	CARA		Keller and Wuthrich
5	peak picking	CARA		Keller and Wuthrich
6	creating chemical shift list	CYANA	1.2	Guntert, Mumenthaler and Wuthrich
7	refinement	CYANA	1.2	Guntert, Mumenthaler 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.