2KAT

Solution structure of protein BPP2914 from Bordetella parapertussis. Northeast Structural Genomics Consortium target BpR206

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.3 mM [U-5% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	278
2	2D 1H-13C HSQC	0.3 mM [U-5% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	278
3	3D CBCA(CO)NH	0.3 mM [U-5% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	278
4	3D HNCACB	0.3 mM [U-5% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	278
5	3D HBHA(CO)NH	0.3 mM [U-5% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	278
6	3D HCCH-TOCSY	0.3 mM [U-5% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	278
7	(4,3)D GFT HCCH-COSY	0.3 mM [U-5% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	278
8	3D, 15N-13C RESOLVED SIMULTANIOUS NOESY	0.3 mM [U-5% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	278
9	3D HNCO	0.3 mM [U-5% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	278
10	2D 1H-13C HSQC	0.3 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	0.2	4.5	ambient	278

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

NMR Refinement
Method	Details	Software
simulated annealing		CNS

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	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
4	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
5	peak picking	XEASY		Bartels et al.
6	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	data analysis	PSVS		Bhattacharya and Montelione

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.