2K4Z

Solution NMR Structure of Allochromatium vinosum DsrR: Northeast Structural Genomics Consortium Target OP5

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
2	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
3	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
4	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
5	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
6	3D HNCO	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
7	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
8	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
9	3D HCCH-COSY	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
10	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
11	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
12	4D 1H-13C-13C-1H HMQC NOESY	1 mM [U-100% 13C; U-100% 15N] DsrR, 100 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	100% D2O	625	7.4	ambient	293
13	2D 1H-13C HSQC	1 mM [U-10% 13C; U-100% 15N] DsrR, 93 % H2O, 7 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	93% H2O/7% D2O	625	7.4	ambient	293
14	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] DsrR, 100 % D2O, 50 mM Tris HCl, 500 mM sodium chloride, 5 mM DTT, 0.02 % sodium azide	100% D2O	625	7.4	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
molecular dynamics, simulated annealing	final refinement done in explicit solvent	Felix

NMR Ensemble Information
Conformer Selection Criteria	fewest restraint violations, lowest energy, best geometry
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20
Representative Model	1 (close to the average, good geometry)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Felix		Accelrys Software Inc.
2	data analysis	Felix		Accelrys Software Inc.
3	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
4	chemical shift assignment	Sparky		Goddard
5	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.