Experiment: 7DOJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.3 mM [U-15N] TGS domain of Rel protein, 50 mM TRIS, 350 mM sodium chloride, 1 mM DTT, 5 % v/v na glycerol, 90 % v/v H2O, 10 % v/v [U-2H] D2O	90% H2O/10% D2O	350 mM	8.5	1 atm	298	Bruker AVANCE 700
2	3D HNCA	0.3 mM [U-13C; U-15N] TGS domain of Rel protein, 50 mM TRIS, 350 mM sodium chloride, 1 mM DTT, 5 % v/v na glycerol, 90 % v/v H2O, 10 % v/v [U-2H] D2O	90% H2O/10% D2O	350 mM	8.5	1 atm	298	Bruker AVANCE 700
3	3D HN(CO)CA	0.3 mM [U-13C; U-15N] TGS domain of Rel protein, 50 mM TRIS, 350 mM sodium chloride, 1 mM DTT, 5 % v/v na glycerol, 90 % v/v H2O, 10 % v/v [U-2H] D2O	90% H2O/10% D2O	350 mM	8.5	1 atm	298	Bruker AVANCE 700
4	3D HCCH-TOCSY	0.3 mM [U-13C; U-15N] TGS domain of Rel protein, 50 mM TRIS, 350 mM sodium chloride, 1 mM DTT, 5 % v/v na glycerol, 90 % v/v H2O, 10 % v/v [U-2H] D2O	90% H2O/10% D2O	350 mM	8.5	1 atm	298	Bruker AVANCE 700
5	3D 1H-15N NOESY	0.3 mM [U-13C; U-15N] TGS domain of Rel protein, 50 mM TRIS, 350 mM sodium chloride, 1 mM DTT, 5 % v/v na glycerol, 90 % v/v H2O, 10 % v/v [U-2H] D2O	90% H2O/10% D2O	350 mM	8.5	1 atm	298	Bruker AVANCE 700
6	3D 1H-13C NOESY	0.3 mM [U-13C; U-15N] TGS domain of Rel protein, 50 mM TRIS, 350 mM sodium chloride, 1 mM DTT, 5 % v/v na glycerol, 90 % v/v H2O, 10 % v/v [U-2H] D2O	90% H2O/10% D2O	350 mM	8.5	1 atm	298	Bruker AVANCE 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	19
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.2	Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	Sparky		Goddard
5	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	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.