Experiment: 2KTS

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% 13C; U-98% 15N] NP_415897.1-1, 20 mM sodium phosphate-2, 50 mM sodium chloride-3, 0.05 % sodium azide-4	95% H2O/5% D2O	0.1	6.0	ambient	298
2	2D 1H-13C HSQC	1.2 mM [U-98% 13C; U-98% 15N] NP_415897.1-1, 20 mM sodium phosphate-2, 50 mM sodium chloride-3, 0.05 % sodium azide-4	95% H2O/5% D2O	0.1	6.0	ambient	298
3	3D 1H-15N NOESY	1.2 mM [U-98% 13C; U-98% 15N] NP_415897.1-1, 20 mM sodium phosphate-2, 50 mM sodium chloride-3, 0.05 % sodium azide-4	95% H2O/5% D2O	0.1	6.0	ambient	298
4	3D 1H-13C NOESY (Ali)	1.2 mM [U-98% 13C; U-98% 15N] NP_415897.1-1, 20 mM sodium phosphate-2, 50 mM sodium chloride-3, 0.05 % sodium azide-4	95% H2O/5% D2O	0.1	6.0	ambient	298
5	3D 1H-13C NOESY (Aro)	1.2 mM [U-98% 13C; U-98% 15N] NP_415897.1-1, 20 mM sodium phosphate-2, 50 mM sodium chloride-3, 0.05 % sodium azide-4	95% H2O/5% D2O	0.1	6.0	ambient	298
6	APSY 5D-CBCACONH	1.2 mM [U-98% 13C; U-98% 15N] NP_415897.1-1, 20 mM sodium phosphate-2, 50 mM sodium chloride-3, 0.05 % sodium azide-4	95% H2O/5% D2O	0.1	6.0	ambient	298
7	APSY 5D-HACACONH	1.2 mM [U-98% 13C; U-98% 15N] NP_415897.1-1, 20 mM sodium phosphate-2, 50 mM sodium chloride-3, 0.05 % sodium azide-4	95% H2O/5% D2O	0.1	6.0	ambient	298
8	APSY 4D-HACANH	1.2 mM [U-98% 13C; U-98% 15N] NP_415897.1-1, 20 mM sodium phosphate-2, 50 mM sodium chloride-3, 0.05 % sodium azide-4	95% H2O/5% D2O	0.1	6.0	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	80
Conformers Submitted Total Number	19
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	CARA		Keller and Wuthrich
3	processing	TopSpin		Bruker Biospin
4	collection	TopSpin		Bruker Biospin
5	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich
6	chemical shift assignment	UNIO		Herrmann and Wuthrich
7	peak picking	UNIO		Herrmann and Wuthrich
8	structure solution	UNIO		Herrmann 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.