2L3U

Solution Structure of Domain IV from the YbbR family protein of Desulfitobacterium hafniense: Northeast Structural Genomics Consortium target DhR29A

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] DhR29a, 200 mM sodium chloride, 10 % D2O	90% H2O/10% D2O	0.2	6.5	ambient	298
2	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] DhR29a, 200 mM sodium chloride, 10 % D2O	90% H2O/10% D2O	0.2	6.5	ambient	298
3	3D HN(CO)CA	1 mM [U-100% 13C; U-100% 15N] DhR29a, 200 mM sodium chloride, 10 % D2O	90% H2O/10% D2O	0.2	6.5	ambient	298
4	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] DhR29a, 200 mM sodium chloride, 10 % D2O	90% H2O/10% D2O	0.2	6.5	ambient	298
5	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] DhR29a, 200 mM sodium chloride, 10 % D2O	90% H2O/10% D2O	0.2	6.5	ambient	298
6	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] DhR29a, 200 mM sodium chloride, 10 % D2O	90% H2O/10% D2O	0.2	6.5	ambient	298
7	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] DhR29a, 200 mM sodium chloride, 10 % D2O	90% H2O/10% D2O	0.2	6.5	ambient	298
8	3D HNCO	1 mM [U-100% 13C; U-100% 15N] DhR29a, 200 mM sodium chloride, 10 % D2O	90% H2O/10% D2O	0.2	6.5	ambient	298
9	2D 1H-15N HSQC	1 mM [U-13C] DhR29a, 10 % D2O, 200 mM sodium chloride, 1 mg Pf1 phage	90% H2O/10% D2O	0.2	6.5	ambient	298
10	3D HNCO	1 mM [U-13C] DhR29a, 10 % D2O, 200 mM sodium chloride, 1 mg Pf1 phage	90% H2O/10% D2O	0.2	6.5	ambient	298
11	2D 1H-15N HSQC	1 mM DhR29a, 200 mM sodium chloride, 10 % D2O, 7 % acrylamide	90% H2O/10% D2O	0.2	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing	refinement completed using XPLOR-NIH and 3 RDC datasets, NOE list, and dihedral angle constraints	VNMRJ

NMR Ensemble Information
Conformer Selection Criteria	back calculated data agree with experimental NOESY spectrum
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMRJ		Varian
2	chemical shift assignment	NMRView		Johnson, One Moon Scientific
3	data analysis	NMRView		Johnson, One Moon Scientific
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	X-PLOR_NIH		Schwieters, Kuszewski, Tjandra and Clore
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.