Experiment: 2K73

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	1.2 mM [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
2	3D HN(CA)CO	1.2 mM [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
3	3D HNCA	1.2 mM [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
4	3D HN(CO)CA	1.2 mM [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
5	3D HNCACB	1.2 mM [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
6	2D 1H-15N HSQC	1.2 mM [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
7	3D HNCO based RDC experiments	1.2 mM [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
8	3D 1H-15N NOESY	1.5 mM I,L,V methyl protonated, [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
9	3D 1H-13C NOESY	1.5 mM I,L,V methyl protonated, [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
10	2D 1H-13C HSQC	1.5 mM I,L,V methyl protonated, [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
11	3D 13C-13C NOESY	1.5 mM I,L,V methyl protonated, [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
12	3D HMCM[CG]CBCA	1.5 mM I,L,V methyl protonated, [U-13C; U-15N; U-2H] DsbB[CSSC], 100 mM [U-2H] DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313
13	2D 1H-15N HSQC	0.75 mM [U-15N; U-2H] DsbB[CSSC] single Cys mutants, 100 mM DPC, 25 mM sodium phosphate, 50 mM potassium chloride	95% H2O/5% D2O	0.1	6.2	ambient	313

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	117
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR		Varian
2	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	Sparky		Goddard
5	data analysis	Sparky		Goddard
6	data analysis	MOLMOL		Koradi, Billeter and Wuthrich

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.