Experiment: 2KB3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.3 mM [U-100% 15N] pOdhI	95% H2O/5% D2O	0.15	6.2	ambient	293
2	3D 1H-15N TOCSY	0.3 mM [U-100% 15N] pOdhI	95% H2O/5% D2O	0.15	6.2	ambient	293
3	3D HNCA	0.3 mM [U-100% 13C; U-100% 15N] pOdhI	95% H2O/5% D2O	0.15	6.2	ambient	293
4	3D CBCA(CO)NH	0.3 mM [U-100% 13C; U-100% 15N] pOdhI	95% H2O/5% D2O	0.15	6.2	ambient	293
5	3D HNCO	0.3 mM [U-100% 13C; U-100% 15N] pOdhI	95% H2O/5% D2O	0.15	6.2	ambient	293
6	3D HNCACO	0.3 mM [U-100% 13C; U-100% 15N] pOdhI	95% H2O/5% D2O	0.15	6.2	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing	RECOORD Procedure	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	30
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read

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.