2JS1

Solution NMR structure of the homodimer protein YVFG from Bacillus subtilis, Northeast Structural Genomics Consortium Target SR478

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
2	3D HNCO	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
3	3D HNCACB	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
4	2D 1H-13C HSQC ALIPH	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
5	2D 1H-13C HSQC ALIPH 13C-Coupled	0.9 mM [U-5% 13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
6	3D HCCH-TOCSY	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
7	3D CBCA(CO)NH	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
8	3D 1H-13C NOESY ALIPH	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
9	3D 1H-13C NOESY ALIPH NC-14N	0.5 mM [U-13C; U-15N] protein, 0.5 mM SR478, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
10	3D 1H-15N NOESY	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
11	3D H(CCO)NH	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
12	3D C(CO)NH	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
13	3D 1H-13C NOESY aromatic	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
14	2D 1H-13C HSQC aromatic	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
15	2D 1H-15N HSQC NH2	0.9 mM [U-13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide	90% H2O/10% D2O		4.5	ambient	298
16	2D 1H-15N HSQC RDC	0.6 mM [U-5% 13C; U-15N] protein, 10 mM Tris, 100 mM Sodium chloride, 0.02 % Sodium azide, 4 % Pentaethyleneglycol monodecyl ether/hexanol	90% H2O/10% D2O		4.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800
3	Varian	INOVA	900

NMR Refinement
Method	Details	Software
simulated annealing		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift assignment	CYANA		Guntert, Mumenthaler and Wuthrich
5	data analysis	CYANA		Guntert, Mumenthaler and Wuthrich
6	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
8	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
9	data analysis	TALOS		Cornilescu, Delaglio and Bax
10	data analysis	PSVS		Bhattacharya and Montelione
11	chemical shift assignment	smartnotebook		(Smartnotebook) Slupsky, Boyko, Booth, and Sykes
12	peak picking	NMRView		Johnson, One Moon Scientific
13	chemical shift assignment	NMRView		Johnson, One Moon Scientific

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.