Experiment: 2LJA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N HSQC	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 10 % [U-100% 2H] D2O, 0.2 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	70	5.8	1 atm	303
2	15N NOESY-HSQC	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 10 % [U-100% 2H] D2O, 0.2 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	70	5.8	1 atm	303
3	13C HSQC	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 100 % [U-100% 2H] D2O, 0.2 mM DSS	100% D2O	70	5.8	1 atm	303
4	aromatic 13C HSQC	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 100 % [U-100% 2H] D2O, 0.2 mM DSS	100% D2O	70	5.8	1 atm	303
5	13C NOESY-HSQC	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 100 % [U-100% 2H] D2O, 0.2 mM DSS	100% D2O	70	5.8	1 atm	303
6	13C aromatic NOESY-HSQC	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 100 % [U-100% 2H] D2O, 0.2 mM DSS	100% D2O	70	5.8	1 atm	303
7	HNCO	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 10 % [U-100% 2H] D2O, 0.2 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	70	5.8	1 atm	303
8	HNCACO	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 10 % [U-100% 2H] D2O, 0.2 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	70	5.8	1 atm	303
9	HNCA	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 10 % [U-100% 2H] D2O, 0.2 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	70	5.8	1 atm	303
10	HNCOCA	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 10 % [U-100% 2H] D2O, 0.2 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	70	5.8	1 atm	303
11	HNCACB	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 10 % [U-100% 2H] D2O, 0.2 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	70	5.8	1 atm	303
12	CBCACONH	1 mM [U-100% 13C; U-100% 15N] putative thiol-disulfide oxidoreductase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 10 % [U-100% 2H] D2O, 0.2 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	70	5.8	1 atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulating annealing	Refinement in a box of water	CNS

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

Additional NMR Experimental Information
Details	All 3D data were collected with non-uniform sampling

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.
2	data analysis	CCPN_Analysis	2.1.5	CCPN
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	processing	MddNMR	1.8	Orekhov, Jaravine, Maxim, Kazimiercsuk
5	processing	MDDGUI	1.0	Gutmanas, Arrowsmith

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.