Experiment: 2JU5

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY	1.0 mM [U-99% 13C; U-99% 15N] DsbH	95% H2O/5% D2O	100 mM	6.0	ambient	298.2
2	3D 1H-15N NOESY	1.0 mM [U-99% 13C; U-99% 15N] DsbH	95% H2O/5% D2O	100 mM	6.0	ambient	298.2
3	3D HNCO	1.0 mM [U-99% 13C; U-99% 15N] DsbH	95% H2O/5% D2O	100 mM	6.0	ambient	298.2
4	3D HNCACB	1.0 mM [U-99% 13C; U-99% 15N] DsbH	95% H2O/5% D2O	100 mM	6.0	ambient	298.2
5	3D HNCA	1.0 mM [U-99% 13C; U-99% 15N] DsbH	95% H2O/5% D2O	100 mM	6.0	ambient	298.2
6	3D CBCA(CO)NH	1.0 mM [U-99% 13C; U-99% 15N] DsbH	95% H2O/5% D2O	100 mM	6.0	ambient	298.2

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH		Schwieters, C.D. et al.

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.