2JQO

NMR solution structure of Bacillus subtilis YobA 21-120: Northeast Structural Genomics Consortium target SR547

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
2	2D 1H-13C HSQC	0.79 mM [U-100% N15]; 13C from 5% 13C-glucose in growth medium entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
3	3D CBCA(CO)NH	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
4	3D HNCACB	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
5	3D HBHA(CO)NH	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
6	3D HCCH-TOCSY	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
7	3D HNHA	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
8	3D HNCO	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
9	3D CCH-TOCSY	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
10	3D 1H-15N NOESY	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
11	3D 1H-13C NOESY	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	95% H2O/5% D2O		4.5	ambient	293
12	4D 1H-13C-13C-1H HMQC-NOESY	0.75 mM [U-100% 13C; U-100% 15N] entity, 10 mM dithiothreitol, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM ammonium acetate, 0.02 % sodium azide	100% D2O		4.5	ambient	293

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

NMR Refinement
Method	Details	Software
torsion angle dynamics, molecular dynamics, simulated annealing		AutoStructure

NMR Ensemble Information
Conformer Selection Criteria	lowest energy, fewest restraint violations, favorable non-bonded parameters
Conformers Calculated Total Number	25
Conformers Submitted Total Number	20
Representative Model	1 (no selection bias was used)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
2	data analysis	Sparky		Goddard
3	processing	Felix		Accelrys Software Inc.
4	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
5	structure evaluation	PSVS		Bhattacharya and Montelione

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.