Experiment: 2JT4

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	0.9 mM [U-98% 13C; U-98% 15N] SH3, 0.9 mM ubiquitin	90% H2O/10% D2O	20	6	ambient	318
2	3D HNCACB	0.9 mM [U-98% 13C; U-98% 15N] ubiquitin, 0.9 mM SH3	90% H2O/10% D2O	20	6	ambient	318
3	3D C(CO)NH-TOCSY	0.9 mM [U-98% 13C; U-98% 15N] SH3, 0.9 mM ubiquitin	90% H2O/10% D2O	20	6	ambient	318
4	3D C(CO)NH-TOCSY	0.9 mM [U-98% 13C; U-98% 15N] ubiquitin, 0.9 mM SH3	90% H2O/10% D2O	20	6	ambient	318
5	3D HNCO	0.9 mM [U-98% 13C; U-98% 15N] SH3, 0.9 mM ubiquitin	90% H2O/10% D2O	20	6	ambient	318
6	3D HNCO	0.9 mM [U-98% 13C; U-98% 15N] ubiquitin, 0.9 mM SH3	90% H2O/10% D2O	20	6	ambient	318
7	3D H(CCO)NH-TOCSY	0.9 mM [U-98% 13C; U-98% 15N] SH3, 0.9 mM ubiquitin	90% H2O/10% D2O	20	6	ambient	318
8	3D H(CCO)NH-TOCSY	0.9 mM [U-98% 13C; U-98% 15N] ubiquitin, 0.9 mM SH3	90% H2O/10% D2O	20	6	ambient	318
9	3D 15N-edited NOESY	0.9 mM [U-98% 13C; U-98% 15N] SH3, 0.9 mM ubiquitin	90% H2O/10% D2O	20	6	ambient	318
10	3D 15N-edited NOESY	0.9 mM [U-98% 13C; U-98% 15N] ubiquitin, 0.9 mM SH3	90% H2O/10% D2O	20	6	ambient	318
11	3D HCCH-COSY	0.9 mM [U-98% 13C; U-98% 15N] SH3, 0.9 mM ubiquitin	100% D2O	20	6	ambient	318
12	3D HCCH-COSY	0.9 mM [U-98% 13C; U-98% 15N] ubiquitin, 0.9 mM SH3	100% D2O	20	6	ambient	318
13	3D HCCH-TOCSY	0.9 mM [U-98% 13C; U-98% 15N] SH3, 0.9 mM ubiquitin	100% D2O	20	6	ambient	318
14	3D HCCH-TOCSY	0.9 mM [U-98% 13C; U-98% 15N] ubiquitin, 0.9 mM SH3	100% D2O	20	6	ambient	318
15	3D 13C-edited NOESY	0.9 mM [U-98% 13C; U-98% 15N] SH3, 0.9 mM ubiquitin	100% D2O	20	6	ambient	318
16	3D 13C-edited NOESY	0.9 mM [U-98% 13C; U-98% 15N] ubiquitin, 0.9 mM SH3	100% D2O	20	6	ambient	318
17	3D 13C-filtered, 13C-edited NOESY	0.9 mM [U-98% 13C; U-98% 15N] SH3, 0.9 mM ubiquitin	90% H2O/10% D2O	20	6	ambient	318
18	3D 13C-filtered, 13C-edited NOESY	0.9 mM [U-98% 13C; U-98% 15N] ubiquitin, 0.9 mM SH3	90% H2O/10% D2O	20	6	ambient	318
19	2D 15N,13C-double-half-filtered NOESY	0.9 mM [U-98% 13C; U-98% 15N] SH3, 0.9 mM ubiquitin	100% D2O	20	6	ambient	318
20	2D 15N,13C-double-half-filtered NOESY	0.9 mM [U-98% 13C; U-98% 15N] ubiquitin, 0.9 mM SH3	100% D2O	20	6	ambient	318

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint energies, restraint violations and rms deviations from ideal covalent geometry
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR		Varian
2	processing	Felix		Accelrys Software Inc.
3	data analysis	Felix		Accelrys Software Inc.
4	data analysis	NMRView		Johnson, One Moon Scientific
5	chemical shift assignment	NMRView		Johnson, One Moon Scientific
6	refinement	ARIA		Linge, O'Donoghue and Nilges
7	structure solution	ARIA		Linge, O'Donoghue and Nilges
8	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
9	structure solution	CNS		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.