Experiment: 2JS0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.5-1.0 mM [U-99% 13C; U-99% 15N] Nck1-2, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 1 mM EDTA, 4 mM DTT	90% H2O/10% D2O	100	6.1	AMBIENT	310
2	3D 1H-13C NOESY	0.5-1.0 mM [U-99% 13C; U-99% 15N] Nck1-2, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 1 mM EDTA, 4 mM DTT	90% H2O/10% D2O	100	6.1	AMBIENT	310
3	2D 1H-1H NOESY	0.5-1.0 mM [U-99% 13C; U-99% 15N] Nck1-2, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 1 mM EDTA, 4 mM DTT	90% H2O/10% D2O	100	6.1	AMBIENT	310
4	2D 1H-15N HSQC	0.5-1.0 mM [U-99% 13C; U-99% 15N] Nck1-2, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 1 mM EDTA, 4 mM DTT	90% H2O/10% D2O	100	6.1	AMBIENT	310
5	2D 1H-13C HSQC	0.5-1.0 mM [U-99% 13C; U-99% 15N] Nck1-2, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 1 mM EDTA, 4 mM DTT	90% H2O/10% D2O	100	6.1	AMBIENT	310
6	3D HNCO	0.5-1.0 mM [U-99% 13C; U-99% 15N] Nck1-2, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 1 mM EDTA, 4 mM DTT	90% H2O/10% D2O	100	6.1	AMBIENT	310
7	3D HNCACB	0.5-1.0 mM [U-99% 13C; U-99% 15N] Nck1-2, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 1 mM EDTA, 4 mM DTT	90% H2O/10% D2O	100	6.1	AMBIENT	310
8	3D CBCA(CO)NH	0.5-1.0 mM [U-99% 13C; U-99% 15N] Nck1-2, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 1 mM EDTA, 4 mM DTT	90% H2O/10% D2O	100	6.1	AMBIENT	310
9	3D H(CCO)NH	0.5-1.0 mM [U-99% 13C; U-99% 15N] Nck1-2, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 1 mM EDTA, 4 mM DTT	90% H2O/10% D2O	100	6.1	AMBIENT	310
10	3D HCCH-TOCSY	0.5-1.0 mM [U-99% 13C; U-99% 15N] Nck1-2, 20 mM sodium phosphate, 100 mM sodium chloride, 2 mM sodium azide, 1 mM EDTA, 4 mM DTT	90% H2O/10% D2O	100	6.1	AMBIENT	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	500
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
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 solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	NMRView	5.2.1	Johnson, One Moon Scientific
4	peak picking	NMRView	5.2.1	Johnson, One Moon Scientific
5	chemical shift assignment	NMRView	5.2.1	Johnson, One Moon Scientific
6	water refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
7	refinement	CYANA	2.1	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.