1XN8

Solution Structure of Bacillus subtilis Protein yqbG: The Northeast Structural Genomics Consortium Target SR215

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	GFT (4,3)D HNNCabCb	0.94 mM, NMR Buffer 6.5, 5% D2O, 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	95% H2O/5% D2O		6.5	ambient	298
2	GFT (4,3)D CabCb(CO)NHN	0.94 mM, NMR Buffer 6.5, 5% D2O, 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	95% H2O/5% D2O		6.5	ambient	298
3	GFT (4,3)D HabCab(CO)NHN	0.94 mM, NMR Buffer 6.5, 5% D2O, 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	95% H2O/5% D2O		6.5	ambient	298
4	Simultaneous heteronuclear resolved [1H,1H]-NOESY	0.94 mM, NMR Buffer 6.5, 5% D2O, 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	95% H2O/5% D2O		6.5	ambient	298
5	GFT (4,3)D HCCH	0.94 mM, NMR Buffer 6.5, 5% D2O, 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	95% H2O/5% D2O		6.5	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations,target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.3	Delaglio, F.
2	data analysis	XEASY	1.3.1.3	Bartels, C.
3	structure solution	DYANA	1.5	Guentert, P.
4	refinement	DYANA	1.5	Guentert, P.
5	data analysis	AutoAssign	1.13.2	Zimmerman, D.E.
6	data analysis	AutoStructure	2.0.0	Huang, Y.J.
7	data analysis	CYANA	1.0.5	Guentert, P.

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.