Experiment: 2KTL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
2	2D 1H-13C HSQC	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
3	2D 1H-1H TOCSY	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
4	2D 1H-1H COSY	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
5	2D 1H-1H NOESY	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
6	3D CBCA(CO)NH	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
7	3D C(CO)NH	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
8	3D HNCO	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
9	3D HNCA	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
10	3D HNCACB	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
11	3D HCCH-TOCSY	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
12	3D 1H-15N NOESY	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
13	3D 1H-15N TOCSY	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
14	3D 1H-13C NOESY	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
15	3D HN(COCA)CB	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298
16	3D HCCH-TOCSY	20 mg/mL [U-100% 15N] protein, 20 mg/mL [U-100% 13C] protein, 500 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	0.5	7.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing		Sparky

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	12
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Sparky	3.113	Goddard, T. et al.
2	data analysis	Sparky	3.113	Goddard, T. et al.
3	refinement	CNS		Brunger, A.T. et al.

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.