2JVM

Solution NMR structure of Rhodobacter sphaeroides protein RHOS4_26430. Northeast Structural Genomics Consortium target RhR95

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
2	2D 1H-13C HSQC aliphatic	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
3	3D HNCO	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
4	(4,3)D GFT CABCA(CO)NHN	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
5	(4,3)D GFT HNNCABCA	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
6	(4,3)D GFT HABCABCA(CO)NHN	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
7	(4,3)D GFT HCCH-COSY aliphatic	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
8	(4,3)D GFT HCCH-COSY aromatic	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
9	2D 1H-15N long-range HSQC	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
10	2D 1H-13C ct-HSQC 28ms	0.7 mM [U-5% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
11	3D 1H-15N/13C NOESY	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
12	2D 1H-13C HSQC aromatic	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
13	2D 1H-13C ct-HSQC aliphatic	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
14	2D 1H-13C ct-HSQC aromatic	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
15	3D HCCH-TOCSY	0.7 mM [U-100% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298
16	2D 1H-13C ct-HSQC 56ms	0.7 mM [U-5% 13C; U-100% 15N] rhr95_protein, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	135	5.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ	2.1B	Varian
2	processing	PROSA	6.0.2	Guntert
3	data analysis	CARA	1.8.4	Keller
4	peak picking	CARA	1.8.4	Keller
5	chemical shift assignment	CARA	1.8.4	Keller
6	chemical shift assignment	AutoAssign	1.15.1	Zimmerman, Moseley, Kulikowski and Montelione
7	structure solution	AutoStructure	2.1.1	Huang, Tejero, Powers and Montelione
8	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
9	geometry optimization	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
10	structure validation	PSVS		Bhattacharya and Montelione
11	data analysis	XEASY	1.3.12	Bartels et al.
12	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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 R01GM133198.