2K5G

Solution NMR structure of protein encoded by gene BPP1335 from Bordetella parapertussis: Northeast Structural Genomics Target BpR195

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.069 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	5.5	ambient	298
2	3D CBCA(CO)NH	1.069 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	5.5	ambient	298
3	3D HNCACB	1.069 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	5.5	ambient	298
4	3D HBHA(CO)NH	1.069 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	5.5	ambient	298
5	4,3D GFT HCCH COSY	1.069 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	5.5	ambient	298
6	3D 15N-13C simultanious NOESY	1.069 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	5.5	ambient	298
7	3D HNCO	1.069 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	5.5	ambient	298
8	3D HCCH-TOCSY	1.069 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	5.5	ambient	298
9	2D 1H-13C HSQC	1.069 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	100	5.5	ambient	298
10	2D 1H-13C HSQC	1.1 mM U-100%N, 5%C entity	95% H2O/5% D2O	100	5.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		AutoAssign

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
2	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
3	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	structure solution	MOLMOL		Koradi, Billeter and Wuthrich
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	geometry optimization	PSVS		Bhattacharya and Montelione
8	data analysis	TALOS		Cornilescu, Delaglio and Bax
9	collection	VnmrJ		Varian
10	data analysis	XEASY		Bartels et al.

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.