Experiment: 2H8S

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	approximately 1mM Vc1.1, 90% H2O, 10% D2O, pH 3.5	90% H2O/10% D2O	0	3.5	ambient	280
2	2D TOCSY	approximately 1mM Vc1.1, 90% H2O, 10% D2O, pH 3.5	90% H2O/10% D2O	0	3.5	ambient	280
3	DQF-COSY	approximately 1mM Vc1.1, 90% H2O, 10% D2O, pH 3.5	90% H2O/10% D2O	0	3.5	ambient	280
4	E-COSY	approximately 1mM Vc1.1, 90% H2O, 10% D2O, pH 3.5	90% H2O/10% D2O	0	3.5	ambient	280

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.5	Bruker
2	processing	XwinNMR	2.5	Bruker
3	data analysis	Sparky	3.110	Goddard and Kneller
4	structure solution	DYANA	1.5	Guntert
5	structure solution	CNS	1.1	Brunger
6	refinement	CNS	1.1	Brunger

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.