2IJY

NMR structure ensemble for the reduced DsbA disulphide oxidoreductase from Vibrio Cholerae

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	400 uM DsbA U-15N,13C, 10 mM HEPES, 50 mM sodium chloride, ph 6.8, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM NaCl	6.8	1 atm	320
2	3D_15N-separated_NOESY	400 uM DsbA U-15N,13C, 10 mM HEPES, 50 mM sodium chloride, ph 6.8, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM NaCl	6.8	1 atm	320

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Varian	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics	898 long range NOE restraints, 850 medium range NOE restraints, 95 ambiguous NOE restraints, 95 hydrogen bond distance restraints, 238 dihedral angle restraints	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry,structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	22
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	Structure determined using triple resonance methods. Stereospecific assignments of valine and leucine methyls were achieved using a 10% 13C-labeled sample of DsbA

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR
2	collection	VNMR
3	processing	NMRPipe
4	data analysis	Sparky
5	structure solution	CYANA	2.1
6	refinement	X-PLOR

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.