Experiment: 2KHE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.4mM [U-100% 13C; U-100% 15N] protein-1, 20mM [U-2H] d-Tris-HCl-2, 100mM sodium chloride-3, 5mM [U-2H] d-DTT-4	90% H2O/10% D2O	120	7.0	ambient	298
2	3D 1H-13C NOESY	0.4mM [U-100% 13C; U-100% 15N] protein-1, 20mM [U-2H] d-Tris-HCl-2, 100mM sodium chloride-3, 5mM [U-2H] d-DTT-4	90% H2O/10% D2O	120	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		XwinNMR

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	XwinNMR	3.5	Bruker Biospin
2	processing	NMRPipe	20060702	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	NMRView	5.0.4	Johnson, One Moon Scientific
4	data analysis	KUJIRA	0.9820	Kobayashi, N.
5	collection	NMRPipe	20060702	Yokochi, M
6	data analysis	NMRPipe	20060702	Yokochi, M
7	chemical shift assignment	NMRPipe	20060702	Yokochi, M
8	structure solution	CYANA	2.0.17	Guntert, Mumenthaler and Wuthrich
9	collection	Sparky		Goddard
10	data analysis	Sparky		Goddard
11	chemical shift assignment	Sparky		Goddard
12	structure solution	Sparky		Goddard
13	refinement	CYANA	2.0.17	Guntert, Mumenthaler and Wuthrich

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.