2BBU

solution structure of mouse socs3 in complex with a phosphopeptide from the gp130 receptor

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.3mM U-15N-13C-SOCS3/0.3mM phophopeptide, 20mM Na-phosphate, pH 6.7, 2mM DTT, 1mM edta, 50mM glutamate, 50mM Arginine, 5% D2O	95% H20, 5% D2O	50mM	6.7	1 atm	298
2	3D_15N-separated_NOESY	0.3mM U-15N-SOCS3/0.3mM phophopeptide, 20mM Na-phosphate, pH 6.7, 2mM DTT, 1mM edta, 50mM glutamate, 50mM Arginine, 5% D2O	95% H20, 5% D2O	50mM	6.7	1 atm	298
3	3D_13C-separated_NOESY	0.3mM U-13C-SOCS3/0.3mM phophopeptide, 20mM Na-phosphate, pH 6.7, 2mM DTT, 1mM edta, 50mM glutamate, 50mM Arginine, 5% D2O	95% H20, 5% D2O	50mM	6.7	1 atm	298
4	2D NOESY	0.3mM SOCS3/0.3mM phophopeptide, 20mM Na-phosphate, pH 6.7, 2mM DTT, 1mM edta, 50mM glutamate, 50mM Arginine, 5% D2O	100% D2O	50mM	6.7	1 atm	298
5	2D TOCSY	0.3mM SOCS3/0.3mM phophopeptide, 20mM Na-phosphate, pH 6.7, 2mM DTT, 1mM edta, 50mM glutamate, 50mM Arginine, 5% D2O	100% D2O	50mM	6.7	1 atm	298
6	2D NOESY	0.3mM SOCS3/0.3mM phophopeptide, 20mM Na-phosphate, pH 6.7, 2mM DTT, 1mM edta, 50mM glutamate, 50mM Arginine, 5% D2O	95% H20, 5% D2O	50mM	6.7	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	DRX	600
3	Varian	INOVA	800

NMR Refinement
Method	Details	Software
simulated annealing distance geometry torsion angle dynamics		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with favorable non-bond 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	data analysis	NMRPipe		DeLaglio
2	collection	XwinNMR
3	structure solution	X-PLOR
4	refinement	X-PLOR

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.