2RO5

RDC-refined solution structure of the N-terminal DNA recognition domain of the Bacillus subtilis transition-state regulator SpoVT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
2	2D 1H-15N HSQC	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
3	2D 1H-15N IPAP HSQC	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
4	3D CBCA(CO)NH	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
5	3D C(CO)NH	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
6	3D HNCO	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
7	3D HNCA	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
8	3D HN(CO)CA	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
9	3D HNCACB	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
10	3D HCCH-TOCSY	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
11	3D 1H-15N NOESY	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	90% H2O/10% D2O	150	5.8	ambient	305
12	3D 1H-13C NOESY	10mM TRIS-HCl, 150mM potassium chloride, 1mM EDTA, 1mM DTT, 0.02% sodium azide	10% H2O/90% D2O	150	5.8	ambient	305

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	500

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing	The structures are based on 3294 NOE-derived distance constraints, 76 dihedral angle restraints, 54 hydrogen bonds, and 36 residual dipolar coupling restraints	ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	10
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	ARIA	1.2	Linge, O'Donoghue and Nilges
2	structure solution	ARIA	1.2	Linge, O'Donoghue and Nilges
3	data analysis	NMRView	5.0	Johnson, One Moon Scientific
4	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	refinement	ARIA	1.2	Linge, O'Donoghue and Nilges

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.