Experiment: 2K6V

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
2	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
3	3D CBCA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
4	3D HNCO	0.8 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
5	3D HNCA	0.8 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
6	3D HNCACB	0.8 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
7	3D HCCH-TOCSY	0.8 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
8	3D HBHA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
9	3D 1H-15N NOESY	0.8 mM [U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
10	3D 1H-13C NOESY	0.8 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
11	15N R2	0.8 mM [U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
12	15N R1	0.8 mM [U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298
13	1H-15N NOE	0.8 mM [U-100% 15N] protein	90% H2O/10% D2O	50mM Pi	7.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	500
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	31
Conformers Submitted Total Number	31
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	TopSpin		Bruker Biospin
3	chemical shift assignment	CARA		Keller, R. et al.
4	peak picking	CARA		Keller, R. et al.
5	data analysis	CARA		Keller, R. et al.
6	structure solution	CYANA		Guntert, P. et al.
7	refinement	Amber		Case, D. et al.

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.