Experiment: 2JX3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.65 mM [U-100% 13C; U-100% 15N] DEK78-208	90% H2O/10% D2O	100mM KCL	6.8	ambient	298
2	3D_13C-separated_NOESY	0.65 mM [U-100% 13C; U-100% 15N] DEK78-208	90% H2O/10% D2O	100mM KCL	6.8	ambient	298
3	2D 1H-1H NOESY	0.65 mM [U-100% 13C; U-100% 15N] DEK78-208	90% H2O/10% D2O	100mM KCL	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing	initial temp=2000, cooling steps= 60000	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	80
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	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.