Experiment: 1IP9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	2mM Bem PB1 U-15N, 13C; 50mM potassium phosphate pH 6.3; 150mM sodium chloride; 1mM sodium azide; 90% H2O, 10% D2O	90% H2O, 10% D2O, 100% D2O	50mM potassium phosphate, 150mM sodium chloride	6.3	ambient	298
2	3D_13C-separated_NOESY	2mM Bem PB1 U-15N, 13C; 50mM potassium phosphate pH 6.3; 150mM sodium chloride; 1mM sodium azide; 90% H2O, 10% D2O	90% H2O, 10% D2O, 100% D2O	50mM potassium phosphate, 150mM sodium chloride	6.3	ambient	298
3	HNHA	2mM Bem PB1 U-15N, 13C; 50mM potassium phosphate pH 6.3; 150mM sodium chloride; 1mM sodium azide; 90% H2O, 10% D2O	90% H2O, 10% D2O, 100% D2O	50mM potassium phosphate, 150mM sodium chloride	6.3	ambient	298
4	HNHB	2mM Bem PB1 U-15N, 13C; 50mM potassium phosphate pH 6.3; 150mM sodium chloride; 1mM sodium azide; 90% H2O, 10% D2O	90% H2O, 10% D2O, 100% D2O	50mM potassium phosphate, 150mM sodium chloride	6.3	ambient	298
5	HN(CO)HB	2mM Bem PB1 U-15N, 13C; 50mM potassium phosphate pH 6.3; 150mM sodium chloride; 1mM sodium azide; 90% H2O, 10% D2O	90% H2O, 10% D2O, 100% D2O	50mM potassium phosphate, 150mM sodium chloride	6.3	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	600
2	Varian	INOVA	500

NMR Refinement
Method	Details	Software
dynamical simulated annealing	The structures are based on a total of 1334 restraints, 1269 are NOE-derived distance constraints, 65 dihedral angle restraints.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR	3.1	Brunger
2	refinement	X-PLOR	3.1	Brunger

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.