2L7Q

Solution NMR structure of conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, Northeast Structural Genomics Consortium Target BvR155

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
2	2D 1H-13C HSQC aliphatic	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
3	2D 1H-13C HSQC aromatic	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
4	2D 1H-15N HSQC	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT-18	100% D2O	0.2	6.5	ambient	293
5	2D 1H-13C HSQC	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT-18	100% D2O	0.2	6.5	ambient	293
6	2D 1H-13C HSQC-CT	0.48 mM [U-5% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 0.02 mM sodium azide	90% H2O/10% D2O	0.2	6.5	ambient	293
7	3D 1H-15N NOESY	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
8	3D 1H-13C NOESY	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
9	3D HNCO	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
10	3D HNCACB	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
11	3D CBCA(CO)NH	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
12	3D HNCA	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
13	3D HN(CO)CA	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
14	3D HBHA(CO)NH	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
15	3D H(CCO)NH	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
16	3D C(CCO)NH	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
17	3D HCCH-COSY	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
18	3D HCCH-TOCSY	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 mM sodium azide, 10 mM DTT	90% H2O/10% D2O	0.2	6.5	ambient	293
19	3D CCH-TOCSY	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT-18	100% D2O	0.2	6.5	ambient	293
20	4D CC-NOESY	0.53 mM [U-100% 13C; U-100% 15N] conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, 20 mM MES, 100 mM sodium chloride, 5 mM calcium chloride, 0.02 % sodium azide, 10 mM DTT-18	100% D2O	0.2	6.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE	850

NMR Refinement
Method	Details	Software
simulated annealing	CNS water refinement	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	150
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2008	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	VNMR	6.1C	Varian
3	collection	TopSpin	2.1.4	Bruker Biospin
4	data analysis	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
5	structure solution	X-PLOR NIH	2.25	Schwieters, Kuszewski, Tjandra and Clore
6	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
7	data analysis	Sparky	3.113	Goddard
8	refinement	PSVS	1.4	Bhattacharya and Montelione
9	chemical shift assignment	AutoAssign	2.30	Zimmerman, Moseley, Kulikowski and Montelione
10	structure solution	PdbStat	5.1	(PdbStat)-Roberto Tejero and Gaetano T. Montelione
11	chemical shift autoassignment	PINE Server	1.0	Bahrami, Markley, Assadi, and Eghbalnia
12	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.

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2L7Q

Solution NMR structure of conjugate transposon protein BVU_1572(27-141) from Bacteroides Vulgatus, Northeast Structural Genomics Consortium Target BvR155