2KPP

Solution NMR structure of Lin0431 protein from Listeria innocua. Northeast Structural Genomics Consortium Target LkR112

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
2	2D 1H-13C HSQC	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
3	2D High Resolution 1H-13C HSQC	0.887 mM [U-5% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
4	2D aromatic 1H-13C HSQC	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
5	3D HNCO	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
6	3D HNCACB	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
7	3D HBHA(CO)NH	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
8	3D HN(COCA)CB	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
9	3D HCCH-COSY	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
10	3D HCCH-TOCSY	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
11	3D CCH-TOCSY	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
12	3D 1H-13C aliphatic NOESY	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
13	3D 1H-13C aromatic NOESY	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298
14	3D simutaeous NOESY	0.851 mM [U-100% 13C; U-100% 15N] LkR112, 20 mM MES, 200 mM NaCl, 5 mM CaCl2, 10 mM DTT, 0.02 % NaN3, 50 uM DSS	95% H2O/5% D2O	200	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

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	TopSpin	2.1	Bruker Biospin
2	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
3	data analysis	Sparky	3.110	Goddard
4	structure solution	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
5	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	data analysis	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
8	structure validation	PSVS		Bhattacharya and Montelione
9	pdb analysis	PdbStat	5.1	Tejero and Montelione

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.