Experiment: 6QS0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	20 mM sodium phosphate, 50 mM sodium chloride, 0.03 % w/v sodium azide, 1 mM EDTA, 2 mM [U-13C; U-15N] BB_A03	95% H2O/5% D2O	0.08 M	6.8	AMBIENT Pa	298	Varian UNITY 600
2	3D 1H-13C NOESY aliphatic	20 mM sodium phosphate, 50 mM sodium chloride, 0.03 % w/v sodium azide, 1 mM EDTA, 2 mM [U-13C; U-15N] BB_A03	95% H2O/5% D2O	0.08 M	6.8	AMBIENT Pa	298	Varian UNITY 600
3	3D 1H-13C NOESY aromatic	20 mM sodium phosphate, 50 mM sodium chloride, 0.03 % w/v sodium azide, 1 mM EDTA, 2 mM [U-13C; U-15N] BB_A03	95% H2O/5% D2O	0.08 M	6.8	AMBIENT Pa	298	Varian UNITY 600
4	3D HNCO	20 mM sodium phosphate, 50 mM sodium chloride, 0.03 % w/v sodium azide, 1 mM EDTA, 2 mM [U-13C; U-15N] BB_A03	95% H2O/5% D2O	0.08 M	6.8	AMBIENT Pa	298	Varian UNITY 600
5	3D HNCA	20 mM sodium phosphate, 50 mM sodium chloride, 0.03 % w/v sodium azide, 1 mM EDTA, 2 mM [U-13C; U-15N] BB_A03	95% H2O/5% D2O	0.08 M	6.8	AMBIENT Pa	298	Varian UNITY 600
6	3D CBCA(CO)NH	20 mM sodium phosphate, 50 mM sodium chloride, 0.03 % w/v sodium azide, 1 mM EDTA, 2 mM [U-13C; U-15N] BB_A03	95% H2O/5% D2O	0.08 M	6.8	AMBIENT Pa	298	Varian UNITY 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY	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	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
3	structure calculation	CANDID	2.02	Herrmann, Guntert and Wuthrich
4	chemical shift assignment	CARA	1.8.4	Keller and Wuthrich
5	peak picking	CARA	1.8.4	Keller and Wuthrich
6	collection	TopSpin	3.5	Bruker Biospin

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.