Experiment: 2KHK

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY	1mM [U-99% 13C; U-99% 15N] subunit b 30-82-1	90% H2O/10% D2O	0	6.8	AMBIENT	288
2	3D CBCA(CO)NH	1mM [U-99% 13C; U-99% 15N] subunit b 30-82-1	90% H2O/10% D2O	0	6.8	AMBIENT	288
3	3D HNCACB	1mM [U-99% 13C; U-99% 15N] subunit b 30-82-1	90% H2O/10% D2O	0	6.8	AMBIENT	288
4	3D HNCO	1mM [U-99% 13C; U-99% 15N] subunit b 30-82-1	90% H2O/10% D2O	0	6.8	AMBIENT	288
5	3D H(CCO)NH	1mM [U-99% 13C; U-99% 15N] subunit b 30-82-1	90% H2O/10% D2O	0	6.8	AMBIENT	288
6	2D 1H-15N HSQC	1mM [U-99% 13C; U-99% 15N] subunit b 30-82-1	90% H2O/10% D2O	0	6.8	AMBIENT	288

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	10
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	2.1	P.GUNTERT ET AL.
2	chemical shift assignment	Sparky		Goddard
3	processing	TopSpin	1.3	Bruker Biospin
4	structure solution	MOLMOL		Koradi, Billeter 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.