Experiment: 2B6F

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.7MM SULFIREDOXIN U-15N,13C; 10MM ATP; 50MM PHOSPHATE, 100MM NACL, 2MM DTT	90% H2O/10% D2O	50 mM PHOSPHATE; 100 mM NACL	7.3	AMBIENT	300
2	3D_13C-SEPARATED_SHORTCT_ALIPHATIC_NOESY	0.7MM SULFIREDOXIN U-15N,13C; 10MM ATP; 50MM PHOSPHATE, 100MM NACL, 2MM DTT	90% H2O/10% D2O	50 mM PHOSPHATE; 100 mM NACL	7.3	AMBIENT	300
3	3D_13C-SEPARATED_AROMATIC_NOESY	0.7MM SULFIREDOXIN U-15N,13C; 10MM ATP; 50MM PHOSPHATE, 100MM NACL, 2MM DTT	90% H2O/10% D2O	50 mM PHOSPHATE; 100 mM NACL	7.3	AMBIENT	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY FOLLOWED BY SIMULATED ANNEALING; DOCKING WITH RESTRAINED MD		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.1	BRUKER
2	processing	NMRPipe	2.3 REV 2004.184.22.03	DELAGLIO, F.
3	data analysis	NMRDraw	2.3 REV 2004.184.22.03	DELAGLIO, F.
4	refinement	XPLOR-NIH	2.9.7	SCHWIETERS, KUSZEWSKI, TJANDRA, CLORE, BRUNGER
5	refinement	MacroModel	9.0	SCHROEDINGER

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.