2JS4

Solution NMR Structure of Bordetella bronchiseptica protein BB2007. Northeast Structural Genomics Consortium target BoR54

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.3 mM [U-100% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298
2	2D 1H-13C HSQC	1.3 mM [U-100% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298
3	3D HNCO	1.3 mM [U-100% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298
4	3D HNCACB	1.3 mM [U-100% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298
5	3D CBCA(CO)NH	1.3 mM [U-100% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298
6	3D HBHA(CO)NH	1.3 mM [U-100% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298
7	3D HCCH-TOCSY	1.3 mM [U-100% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298
8	3D HCCH-COSY	1.3 mM [U-100% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298
9	3D 1H-13C,15N NOESY	1.3 mM [U-100% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298
10	3D HCCH-COSY	1.3 mM [U-100% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298
11	2D 1H-13C HSQC	0.8 mM [U-5% 13C; U-100% 15N] protein, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	95% H2O/5% D2O	0.115	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
simulated annealing	simulated annealing in explicit water bath	VNMR

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	VNMR	6.1C	Varian
2	collection	TopSpin	1.3	Bruker Biospin
3	processing	TopSpin	1.3	Bruker Biospin
4	processing	PROSA	6.0.2	Guntert
5	data analysis	CARA	1.8.4	R. Keller
6	data analysis	CSI	2.0	David Wishart
7	data analysis	CSI2	2.0	Brian Sykes
8	data analysis	TALOS		Cornilescu, Delaglio and Bax
9	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
10	structure solution	AutoStructure	2.0.0	Huang, Tejero, Powers and Montelione
11	data analysis	AutoAssign	1.15.1	Zimmerman, Moseley, Kulikowski and Montelione
12	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read

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.