1QW1 | pdb_00001qw1

Solution Structure of the C-Terminal Domain of DtxR residues 110-226

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1-2 mM DtxR110-226 U-15N, 50 mM Potassium Phosphate, pH 6.5	90% H2O/10% D2O		6.5	ambient	303
2	2D NOESY	1-2 mM DtxR110-226 U-15N, 50 mM Potassium Phosphate, pH 6.5	90% H2O/10% D2O		6.5	ambient	303
3	HNCACB	1-2 mM DtxR110-226 U-15N U-13C, 50 mM Potassium Phosphate, pH 6.5	100% D2O		6.5	ambient	303
4	H(C)(CO)NH-TOCSY	1-2 mM DtxR110-226 U-15N U-13C, 50 mM Potassium Phosphate, pH 6.5	100% D2O		6.5	ambient	303
5	HC(CO)NH-TOCSY	1-2 mM DtxR110-226 U-15N U-13C, 50 mM Potassium Phosphate, pH 6.5	100% D2O		6.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	500
2	Varian	UNITYPLUS	720

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	60
Conformers Submitted Total Number	14
Representative Model	1 (minimized average structure)

Additional NMR Experimental Information
Details	Please see primary citation for more details on the experiments recorded.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.0	Brunger

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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 R01GM157729.