Experiment: 2KBZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
2	2D H-D exchange	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
3	3D HNHA	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
4	3D 1H-15N NOESY	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
5	2D 1H-15N nOe transfer	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
6	3D 1H-15N NOESY	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
7	3D HNCO	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
8	3D HNCA	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
9	3D 1H-13C NOESY	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
10	3D HNCACO	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
11	3D HNCACB	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
12	3D CBCA(CO)NH	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
13	3D HBHA(CO)NH	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
14	3D HCCH-COSY	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298
15	3D HCCH-TOCSY	0.5 mM [U-100% 15N] gp15-1, 0.5 mM [U-100% 13C; U-100% 15N] gp15-2	90% H2O/10% D2O	0.3	7.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance 2	600
2	Bruker	Avance 2	700

NMR Refinement
Method	Details	Software
molecular dynamics		Sparky

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	peak picking	Sparky	3.113	Goddard
2	data analysis	Sparky	3.113	Goddard
3	refinement	INCA	1.0	Savarin

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.