2L5N

NMR Structure of YbbR family protein Dhaf_0833 (residues 32-118) from Desulfitobacterium hafniense DCB-2: Northeast Structural Genomics Consortium target DhR29B

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-100% 13C; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.23	4.5	ambient	293
2	2D 1H-13C HSQC	0.8 mM [5% 13C from 5% U-13C glucose in growth medium; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.23	4.5	ambient	293
3	3D CBCA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.23	4.5	ambient	293
4	3D C(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.23	4.5	ambient	293
5	3D HNCO	0.8 mM [U-100% 13C; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.23	4.5	ambient	293
6	3D HNCACB	0.8 mM [U-100% 13C; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.23	4.5	ambient	293
7	3D HBHA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.23	4.5	ambient	293
8	3D HCCH-TOCSY	0.8 mM [U-100% 13C; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.23	4.5	ambient	293
9	3D 1H-15N NOESY	0.8 mM [U-100% 13C; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.23	4.5	ambient	293
10	3D 1H-13C NOESY	0.8 mM [U-100% 13C; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.23	4.5	ambient	293
11	4D 1H-13C-13C-1H HMQC-NOESY-HMQC	0.8 mM [U-100% 13C; U-100% 15N] Dhaf_0833 (32-118), 20 mM ammonium acetate, 200 mM sodium chloride, 10 mM calcium chloride, 0.02 % sodium azide	100% D2O	0.23	4.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750
3	Bruker	Avance	850

NMR Refinement
Method	Details	Software
simulated annealing		AutoStructure

NMR Ensemble Information
Conformer Selection Criteria	low energy, few restraint violations, favorable geometry
Conformers Calculated Total Number	40
Conformers Submitted Total Number	10
Representative Model	1 (no criteria)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
2	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	structure solution	X-PLOR_NIH		Schwieters, Kuszewski, Tjandra and Clore
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	refinement	PSVS		Bhattacharya and Montelione
6	processing	Felix		Accelrys Software Inc.
7	data analysis	SPARKY		Goddard
8	peak picking	SPARKY		Goddard

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.