2K2E

Solution NMR structure of Bordetella pertussis protein BP2786, a Mth938-like domain. Northeast Structural Genomics Consortium target BeR31

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	95% H2O/5% D2O	135	6.5	ambient	293
2	3D 1H-15N NOESY	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	95% H2O/5% D2O	135	6.5	ambient	293
3	4D 1H-13C-13C-1H HMQC-NOESY	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	100% D2O	135	6.5	ambient	293
4	3D HCCH-TOCSY	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	95% H2O/5% D2O	135	6.5	ambient	293
5	3D HCCH-COSY	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	95% H2O/5% D2O	135	6.5	ambient	293
6	3D HNCACB	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	95% H2O/5% D2O	135	6.5	ambient	293
7	3D CBCA(CO)NH	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	95% H2O/5% D2O	135	6.5	ambient	293
8	3D HNCO	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	95% H2O/5% D2O	135	6.5	ambient	293
9	2D 1H-15N HSQC	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	95% H2O/5% D2O	135	6.5	ambient	293
10	2D 1H-13C HSQC	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	95% H2O/5% D2O	135	6.5	ambient	293
11	3D 1H-13C NOESY	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	100% D2O	135	6.5	ambient	293
12	2D 1H-13C HSQC	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	100% D2O	135	6.5	ambient	293
13	2D 1H-15N HSQC	100 mM sodium chloride, 20 mM MES, 10 mM DTT, 0.02 % sodium azide, 5 mM calcium chloride	100% D2O	135	6.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750
3	Varian	INOVA	800
4	Varian	INOVA	600

NMR Refinement
Method	Details	Software
molecular dynamics, simulated annealing		Felix

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Felix	97	Accelrys Software Inc.
2	data analysis	Felix	97	Accelrys Software Inc.
3	processing	Felix	97	Accelrys Software Inc.
4	chemical shift assignment	Sparky		Goddard
5	data analysis	Sparky		Goddard
6	refinement	AutoStructure		Huang, Tejero, Powers and Montelione
7	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
8	refinement	PSVS		Bhattacharya and Montelione
9	structure analysis	PSVS		Bhattacharya and Montelione
10	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
11	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
12	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
13	structure solution	X-PLOR NIH		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.