2K5K

Solution structure of RhR2 from Rhodobacter Sphaeroides. Northeast Structural Genomics Consortium

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.87 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 95% H2O/5% D2O		100	6.5	ambient	298
2	3D CBCA(CO)NH	0.87 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 95% H2O/5% D2O		100	6.5	ambient	298
3	3D C(CO)NH	0.87 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 95% H2O/5% D2O		100	6.5	ambient	298
4	3D HNCO	0.87 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 95% H2O/5% D2O		100	6.5	ambient	298
5	3D HNCACB	0.87 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 95% H2O/5% D2O		100	6.5	ambient	298
6	3D H(CCO)NH	0.87 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 95% H2O/5% D2O		100	6.5	ambient	298
7	3D HCCH-TOCSY	0.87 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 95% H2O/5% D2O		100	6.5	ambient	298
8	3D 1H-15N NOESY	0.87 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 95% H2O/5% D2O		100	6.5	ambient	298
9	3D 1H-15N TOCSY	0.87 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 95% H2O/5% D2O		100	6.5	ambient	298
10	3D 1H-13C NOESY	0.87 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 95% H2O/5% D2O		100	6.5	ambient	298
11	2D 1H-15N HSQCTROSY	0.74 mM [U-100% 13C; U-100% 15N] RhR2, 0.2 % sodium azide, 100 mM DTT, 5 mM CaCl2, 100 mM sodium chloride, 20 mM MES, 8 % Pentaethylene glycol monodecyl ether, 95% H2O/5% D2O		100	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	10
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	chemical shift assignment	Sparky		Goddard
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	data analysis	PSVS		Bhattacharya and Montelione

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.