Experiment: 2KNH

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	25 mM Bis-Tris, 1 mM EDTA, 350 mM sodium chloride	95% H2O/5% D2O	350	6	ambient	303
2	2D 1H-13C HSQC	25 mM Bis-Tris, 1 mM EDTA, 350 mM sodium chloride	95% H2O/5% D2O	350	6	ambient	303
3	3D CBCA(CO)NH	25 mM Bis-Tris, 1 mM EDTA, 350 mM sodium chloride	95% H2O/5% D2O	350	6	ambient	303
4	3D HNCACB	25 mM Bis-Tris, 1 mM EDTA, 350 mM sodium chloride	95% H2O/5% D2O	350	6	ambient	303
5	3D HCCH-TOCSY	25 mM Bis-Tris, 1 mM EDTA, 350 mM sodium chloride	95% H2O/5% D2O	350	6	ambient	303
6	3D HNHA	25 mM Bis-Tris, 1 mM EDTA, 350 mM sodium chloride	95% H2O/5% D2O	350	6	ambient	303
7	3D HNCO	25 mM Bis-Tris, 1 mM EDTA, 350 mM sodium chloride	95% H2O/5% D2O	350	6	ambient	303
8	3D 1H-15N NOESY	25 mM Bis-Tris, 1 mM EDTA, 350 mM sodium chloride	95% H2O/5% D2O	350	6	ambient	303
9	3D 1H-13C NOESY	25 mM Bis-Tris, 1 mM EDTA, 350 mM sodium chloride	95% H2O/5% D2O	350	6	ambient	303

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

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.