2EXN

Solution structure for the protein coded by gene locus BB0938 of Bordetella bronchiseptica. Northeast Structural Genomics target BoR11.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.7mM BoR11 (U-13C,15N), 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O	100 mM NaCl	6.5	atmospheric atm	293
2	3D_15N-separated_NOESY	0.7mM BoR11 (U-13C,15N), 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O	100 mM NaCl	6.5	atmospheric atm	293
3	4D_13C-separated_NOESY	0.5mM BoR11 (U-13C,15N), 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	99.9% D2O	100 mM NaCl	6.5	atmospheric atm	293
4	HNCA-J	0.8mM BoR11 (5% 13C,U-15N), 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O	100 mM NaCl	6.5	atmospheric atm	293
5	Hi-Res 13C-HSQC for VL stereospecific	0.8mM BoR11 (5% 13C,U-15N), 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O	100 mM NaCl	6.5	atmospheric atm	293
6	het-NOE	0.8mM BoR11 (5% 13C,U-15N), 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O	100 mM NaCl	6.5	atmospheric atm	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750
3	Varian	INOVA	800
4	Bruker	Avance	500

NMR Refinement
Method	Details	Software
CS assignment: Backbone AutoAssign, manual sidechain HcCH-COSY and TOCSYs. AutoStructure for noesy assign. Hyper Dihedral, Dyana, Xplor(nih), and CNS force-field for simulated annealing (Dyana,xplor run within AutoStructure GUI)		VNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	56
Conformers Submitted Total Number	10
Representative Model	1 (lowest target function)

Additional NMR Experimental Information
Details	AutoQF scores after CNS with explicit H2O refinement: final M-score: 0.188 final dp-score: 0.73 (recall=0.986, precision=0.857, F-measure=0.917)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	6.1c	Varian Inc.
2	collection	XWINNMR	3.5	Bruker Biospin AG
3	data analysis	NMRPipe	2.1	Delaglio
4	structure solution	AutoStructure	2.1.1	Huang, Montelione
5	data analysis	AutoAssign	1.15	Zimmerman, Moseley, Montelione
6	data analysis	Sparky	3.91	Goddard
7	refinement	CNS	1.1	Brunger
8	structure solution	xplor(nih)	2.0.6	Schwieters, Clore
9	structure solution	DYANA	1.5	Guntert

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.