1QXN

Solution Structure of the 30 kDa Polysulfide-sulfur Transferase Homodimer from Wolinella Succinogenes

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1mM Sud NA, 50mM sodium phosphate NA, 1mM polysulfide NA, 13mM sulfide NA	100% D2O	less than 100mM	7.6	1 atm	300
2	3D_15N-separated_NOESY	1mM Sud U-15N, 50mM sodium phosphate NA, 1mM polysulfide NA, 13mM sulfide NA, 95% H2O, 5% D2O	95% H2O/5% D2O	less than 100mM	7.6	1 atm	300
3	4D_15N/15N-separated_NOESY	1mM Sud U-2H,15N, 50mM sodium phosphate NA, 1mM polysulfide NA, 13mM sulfide NA, 95% H2O, 5% D2O	95% H2O/5% D2O	less than 100mM	7.6	1 atm	300
4	3D_CT_CH3_13C-separated_NOESY	1mM Sud U-15N,13C, 50mM sodium phosphate NA, 1mM polysulfide NA, 13mM sulfide NA, 95% H2O, 5% D2O	95% H2O/5% D2O	less than 100mM	7.6	1 atm	300
5	3D_13C-separated_NOESY	1mM Sud U-15N,13C, 50mM sodium phosphate NA, 1mM polysulfide NA, 13mM sulfide NA	100% D2O	less than 100mM	7.6	1 atm	300
6	[15N-1H]-TROSY	0.55 mM U-15N, 50mM sodium phosphate NA, 1mM polysulfide NA, 13mM sulfide NA	6% w/v C8E5/n-octanol (1:0.87), 90% H2O, 10% D2O	less than 100mM	7.6	1 atm	300
7	3D_15N-separated_NOESY	1mM Sud 50% asym. U-2H,15N, 50mM sodium phosphate NA, 1mM polysulfide NA, 13mM sulfide NA, 95% H2O, 5% D2O	95% H2O/5% D2O	less than 100mM	7.6	1 atm	300
8	4D_CT_J-resolved_13C-separated_NOESY	1mM Sud 50% asym. U-13C, 50mM sodium phosphate NA, 1mM polysulfide NA, 13mM sulfide NA, 95% H2O, 5% D2O	95% H2O/5% D2O	less than 100mM	7.6	1 atm	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600
2	Bruker	DMX	800

NMR Refinement
Method	Details	Software
Simulated annealing with torsion angle dynamics	The final structures were refined in explicit solvent (water)	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	8 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	XwinNMR	2.6	Bruker
2	data analysis	AURELIA	97	Bruker
3	processing	NMRPipe	1.6	Delaglio
4	structure solution	CNS	1.1	Brunger
5	structure solution	ARIA	1.1	Nilges
6	refinement	ARIA	1.1	Nilges

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.