Experiment: 2B86

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	600uM Nck SH3 domain U-15N, 13C, 50mM Sodium Phosphate, 50mM EDTA, pH 6.5	5% D2O, 95% H2O	50mM phosphate	6.5	1 atm	298
2	2D TOCSY	600uM Nck SH3 domain U-15N, 13C, 50mM Sodium Phosphate, 50mM EDTA, pH 6.5	5% D2O, 95% H2O	50mM phosphate	6.5	1 atm	298
3	3D_13C-separated_NOESY	600uM Nck SH3 domain U-15N, 13C, 50mM Sodium Phosphate, 50mM EDTA, pH 6.5	5% D2O, 95% H2O	50mM phosphate	6.5	1 atm	298
4	3D_15N-separated_NOESY	600uM Nck SH3 domain U-15N, 13C, 50mM Sodium Phosphate, 50mM EDTA, pH 6.5	5% D2O, 95% H2O	50mM phosphate	6.5	1 atm	298

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

NMR Refinement
Method	Details	Software
simulated annealing tortion angle dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	30
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	cryogenic probes

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS	1.1	Brunger
2	processing	NMRPipe	2.3	Delaglio
3	refinement	CNS	1.1	Brunger

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.