2KCM

Solution NMR structure of the N-terminal OB-domain of SO_1732 from Shewanella oneidensis. Northeast Structural Genomics Consortium Target SoR210A.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
2	3D HNCA	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
3	3D HNCACB	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
4	3D CBCA(CO)NH	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
5	3D HCCH-TOCSY	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
6	3D H(CCO)NH	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
7	3D C(CO)NH	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
8	3D 1H-15N NOESY	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
9	3D 1H-13C NOESY	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
10	2D 1H-15N HSQC	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
11	2D 1H-13C HSQC	0.84 mM [U-100% 13C; U-100% 15N] OB domain-1, 20 mM MES-2, 100 mM sodium chloride-3, 10 mM DTT-4, 5 mM calcium chloride-5, 0.02 % sodium azide-6	95% H2O/5% D2O	0.1	6.5	ambient	293
12	2D 1H-13C HSQC	.85 mM [U-5% 13C; U-99% 15N] OB domain-7, 20 mM MES-8, 100 mM sodium chloride-9, 10 mM DTT-10, 5 mM calcium chloride-11, 0.02 % sodium azide-12	95% H2O/5% D2O	0.1	6.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	850
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing	autostructure and cyana were used to automatically assign NOE crosspeaks. xplor-NIH and CNS were used to perform hydrogen bond refinement and refinement in the presence of water.	TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	25
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	data analysis	Sparky	3.113	Goddard
3	chemical shift assignment	AutoAssign	2.3.0	Zimmerman, Moseley, Kulikowski and Montelione
4	structure solution	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
5	data analysis	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
6	data analysis	PSVS	1.3	Bhattacharya and Montelione
7	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
8	refinement	X-PLOR NIH	2.2.1	Schwieters, Kuszewski, Tjandra and Clore

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.