2LS5

Solution structure of a putative protein disulfide isomerase from Bacteroides thetaiotaomicron

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N HSQC	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	70	7.4	1 atm	303
2	15N NOESY-HSQC	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	70	7.4	1 atm	303
3	13C CT-HSQC	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA	100% D2O	70	7.4	1 atm	303
4	aromatic 13C CT-HSQC	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA	100% D2O	70	7.4	1 atm	303
5	13C NOESY-HSQC	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA	100% D2O	70	7.4	1 atm	303
6	13C aromatic NOESY-HSQC	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA	100% D2O	70	7.4	1 atm	303
7	HNCO	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	70	7.4	1 atm	303
8	HNCACO	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	70	7.4	1 atm	303
9	HNCA	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	70	7.4	1 atm	303
10	HNCOCA	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	70	7.4	1 atm	303
11	HNCACB	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	70	7.4	1 atm	303
12	CBCACONH	1 mM [U-13C; U-15N] putative protein disulfide isomerase, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 1 mM EDTA, 90% H2O, 10% D2O	90% H2O/10% D2O	70	7.4	1 atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE	700
3	Bruker	AVANCE	900

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 3Ds were acquired using NUS with either the MDDNMR or MDDGUI approach

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.
2	data analysis	ARIA	2.3	Linge, O'Donoghue and Nilges
3	processing	NMRPipe	5.4	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	collection	VnmrJ	2.2D	Varian
5	collection	TopSpin	2.1	Bruker Biospin
6	data analysis	CCPN	2.1.5	CCPN
7	peak picking	CCPN	2.1.5	CCPN
8	chemical shift assignment	CCPN	2.1.5	CCPN
9	collection	MddNMR	2.0	Orekhov, Jaravine, Kazimierczuk
10	processing	MddNMR	2.0	Orekhov, Jaravine, Kazimierczuk
11	collection	MDDGUI	1.0	Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, Arrowsmith
12	processing	MDDGUI	1.0	Lemak, Gutmanas, Chitayat, Karra, Fares, Sunnerhagen, 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.