Experiment: 2ND2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298
2	2D 1H-13C HSQC aliphatic	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298
3	2D 1H-13C HSQC aromatic	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298
4	2D 1H-1H DPFGSE TOCSY	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298
5	2D 1H-1H DPFGSE NOESY	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298
6	3D HNCO	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298
7	3D HNCA	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298
8	3D 1H-15N NOESY HSQC	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298
9	3D 1H-15N TOCSY HSQC	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298
10	3D HNHA	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298
11	3D HNHB	50 mM sodium phosphate, 4 uM DSS, 0.02 % sodium azide, 1 mM [U-100% 15N] HHH_06	90% H2O/10% D2O	50	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	DD2	600
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
torsion angle dynamics, molecular dynamics		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	processing	PROSA		Guntert
3	data analysis	XEASY		Bartels et al.
4	chemical shift assignment	CARA		Keller and Wuthrich
5	data analysis	CARA		Keller and Wuthrich
6	peak picking	CARA		Keller and Wuthrich
7	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
8	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
9	data analysis	PdbStat		pdbstat (Moseley, Montelione)
10	validation	PSVS		Bhattacharya and Montelione
11	rpf calculation	PSVS		Bhattacharya and Montelione
12	violations	PSVS		Bhattacharya and Montelione

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.