2KTA

Solution NMR structure of a domain of protein A6KY75 from Bacteroides vulgatus, Northeast Structural Genomics target BvR106A

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.11 mM [U-99% 13C; U-99% 15N] BvR106A, 10 v/v [U-2H] D2O, 90 v/v H2O, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 0.02 w/v sodium azide	90% H2O/10% D2O	235	6.5	ambient	298
2	2D 1H-13C HSQC	1.11 mM [U-99% 13C; U-99% 15N] BvR106A, 10 v/v [U-2H] D2O, 90 v/v H2O, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 0.02 w/v sodium azide	90% H2O/10% D2O	235	6.5	ambient	298
3	(4,3)D GFT CABCA(CO)NH	1.11 mM [U-99% 13C; U-99% 15N] BvR106A, 10 v/v [U-2H] D2O, 90 v/v H2O, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 0.02 w/v sodium azide	90% H2O/10% D2O	235	6.5	ambient	298
4	(4,3)D GFT HNCABCA	1.11 mM [U-99% 13C; U-99% 15N] BvR106A, 10 v/v [U-2H] D2O, 90 v/v H2O, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 0.02 w/v sodium azide	90% H2O/10% D2O	235	6.5	ambient	298
5	(4,3)D GFT HABCAB(CO)NH	1.11 mM [U-99% 13C; U-99% 15N] BvR106A, 10 v/v [U-2H] D2O, 90 v/v H2O, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 0.02 w/v sodium azide	90% H2O/10% D2O	235	6.5	ambient	298
6	3D HCCH-TOCSY	1.11 mM [U-99% 13C; U-99% 15N] BvR106A, 10 v/v [U-2H] D2O, 90 v/v H2O, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 0.02 w/v sodium azide	90% H2O/10% D2O	235	6.5	ambient	298
7	3D simultaneous NOESY	1.11 mM [U-99% 13C; U-99% 15N] BvR106A, 10 v/v [U-2H] D2O, 90 v/v H2O, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 0.02 w/v sodium azide	90% H2O/10% D2O	235	6.5	ambient	298
8	3D 1H-15N NOESY	1.11 mM [U-99% 13C; U-99% 15N] BvR106A, 10 v/v [U-2H] D2O, 90 v/v H2O, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 0.02 w/v sodium azide	90% H2O/10% D2O	235	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	750

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	target function
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	chemical shift assignment	XEASY		Bartels et al.
3	data analysis	XEASY		Bartels et al.
4	peak picking	XEASY		Bartels et al.
5	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
6	structure solution	CSI		Wishart and Sykes
7	structure solution	TALOS		Cornilescu, Delaglio and Bax
8	structure solution	CYANA		Herrmann, Guntert and Wuthrich
9	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
10	data analysis	MOLMOL		Koradi, Billeter and Wuthrich
11	refinement	MOLMOL		Koradi, Billeter and Wuthrich
12	refinement	PSVS		Bhattacharya and Montelione
13	processing	PROSA		Guntert

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.