2JUW

NMR solution structure of homodimer protein SO_2176 from Shewanella oneidensis. Northeast Structural Genomics Consortium target SoR77

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] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
2	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
3	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
4	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
5	4D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	100% D2O	0.1	5.5	ambient	298
6	3D HNCO	1 mM [U-100% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
7	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
8	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
9	3D H(CCO)NH	1 mM 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
10	3D C(CO)NH	1 mM 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
11	3D HBHA(CO)NH	1 mM 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
12	3D HCCH-COSY	1 mM [U-100% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
13	2D 1H-13C HSQC	1 mM [U-5% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
14	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	100% D2O	0.1	5.5	ambient	298
15	2D 1H-15N HSQC	1 mM 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
16	2D 1H-15N HSQC	1 mM [U-5% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
17	3D CCH-TOCSY	1 mM 50% NC labeled and 50% unlabeled protein mixed together to form mixed homodimer protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	95% H2O/5% D2O	0.1	5.5	ambient	298
18	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] protein, 100 mM sodium chloride, 20 mM ammonium acetate, 5 mM calcium chloride, 10 mM DTT, 0.02 % sodium azide	100% D2O	0.1	5.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing	Xplor-NIH	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	linux9	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	VNMR	6.1C	Varian
3	data analysis	AutoStructure	2.1.1	Huang, Tejero, Powers and Montelione
4	structure solution	X-PLOR NIH	2.15.0	Schwieters, Kuszewski, Tjandra and Clore
5	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
6	data analysis	Sparky	3.1	Goddard
7	structure validation	PSVS	1.3	Bhattacharya and Montelione
8	chemical shift assignment	AutoAssign	2.3.0	Zimmerman, Moseley, Kulikowski and Montelione

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.