Experiment: 1SJ6

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	2mM SH3BGRL3 U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl, pH7.0; 90% H2O, 10% D2O	90% H20, 10% D20	100mM NaCl, 20mM phosphate buffer	7.0	1 atm	295
2	3D HCCH-COSY	2mM SH3BGRL3 U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl, pH7.0; 90% H2O, 10% D2O	90% H20, 10% D20	100mM NaCl, 20mM phosphate buffer	7.0	1 atm	295
3	3D_13C-separated_NOESY	2mM SH3BGRL3 U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl, pH7.0; 90% H2O, 10% D2O	90% H20, 10% D20	100mM NaCl, 20mM phosphate buffer	7.0	1 atm	295
4	3D_15N-separated_NOESY	2mM SH3BGRL3 U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl, pH7.0; 90% H2O, 10% D2O	90% H20, 10% D20	100mM NaCl, 20mM phosphate buffer	7.0	1 atm	295
5	3D CBCA(CO)NH	2mM SH3BGRL3 U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl, pH7.0; 90% H2O, 10% D2O	90% H20, 10% D20	100mM NaCl, 20mM phosphate buffer	7.0	1 atm	295
6	3D_CBCANH	2mM SH3BGRL3 U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl, pH7.0; 90% H2O, 10% D2O	90% H20, 10% D20	100mM NaCl, 20mM phosphate buffer	7.0	1 atm	295
7	3D HNCO	2mM SH3BGRL3 U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl, pH7.0; 90% H2O, 10% D2O	90% H20, 10% D20	100mM NaCl, 20mM phosphate buffer	7.0	1 atm	295
8	3D_H(CCO)NH_TOCSY	2mM SH3BGRL3 U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl, pH7.0; 90% H2O, 10% D2O	90% H20, 10% D20	100mM NaCl, 20mM phosphate buffer	7.0	1 atm	295
9	3D_C(CO)NH_TOCSY	2mM SH3BGRL3 U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl, pH7.0; 90% H2O, 10% D2O	90% H20, 10% D20	100mM NaCl, 20mM phosphate buffer	7.0	1 atm	295
10	3D HCCH-TOCSY	2mM SH3BGRL3 U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl, pH7.0; 90% H2O, 10% D2O	90% H20, 10% D20	100mM NaCl, 20mM phosphate buffer	7.0	1 atm	295

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

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing, molecular dynamics, torsion angle dynamics	the structures are based on a total of 1463 restraints, 1306 are NOE-derived distance constraints, 101 dihedral angle restraints, 56 distance restraints from hydrogen bonds	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.2	F.Delaglio
2	structure solution	CNS	1.1	A.T.Brunger
3	data analysis	Sparky	SPARKY3	T.D.Goddard&D.G.Kneller
4	refinement	CNS	1.1	A.T.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 R01GM157729.