2JZ8

Solution NMR structure of BH09830 from Bartonella henselae modeled with one Zn+2 bound. Northeast Structural Genomics Consortium target BnR55

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
2	2D 1H-13C HSQC	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
3	2D 1H-13C Arom HSQC	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
4	3D HNCO	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
5	3D HNCACB	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
6	3D CBCA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
7	3D HBHA(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
8	3D HNHA	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
9	3D C(CO)NH	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
10	3D HCCH-TOCSY	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
11	3D 1H-15N NOESY	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
12	3D 1H-13C NOESY	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
13	3D 1H-13C Arom NOESY	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	90% H2O/10% D2O	100	6.5	ambient	293
14	4D HCCH NOESY	0.8 mM [U-100% 13C; U-100% 15N] BH09830 monomer, 50 uM DSS, 0.02 % NaN3, 100 mM DTT, 5 mM CaCl2, 100 mM NaCl, 20 mM MES	100% D2O	100	6.5	ambient	293

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

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing	DGSA using xplor NIH and then followed by cns water refinement	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest noe and bond energy
Conformers Calculated Total Number	25
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	X-PLOR-NIH	2.15.0	Schwieters, Kuszewski, Tjandra and Clore
3	data analysis	AutoStructure	2.1.1	Huang, Tejero, Powers and Montelione
4	data analysis	Sparky	3.1	Goddard
5	processing	NMRPipe	linux9	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.