2K5F

Solution NMR structure of FeoA protein from Chlorobium tepidum. Northeast Structural Genomics Consortium target CtR121

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
2	2D 1H-13C HSQC	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
3	3D HNCO	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
4	3D CBCA(CO)NH	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
5	3D HNCACB	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
6	3D HBHA(CO)NH	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
7	3D HCCH-TOCSY	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
8	(4,3)D GFT HCCH-COSY ali	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
9	(4,3)D GFT L-HCCH-COSY aro	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
10	3D HNHA	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
11	3D HNCO (hbond)	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
12	3D 1H-15N,13Cali,13Caro NOESY	1.26 mM [U-100% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298
13	2D 1H-13C CT-HSQC 28ms	1.26 mM [U-5% 13C; U-100% 15N] FeoA protein, 0.02 % sodium azide, 100 mM DTT, 5 mM calcium chloride, 100 mM sodium chloride, 20 mM MES, 50 uM DSS	90% H2O/10% D2O	115	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing, simulated annealing in explicit water bath	CYANA 2.1, CNS 1.2	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	2.1B	Varian
2	processing	PROSA	6.0.2	Guntert
3	chemical shift assignment	CARA	1.8.4	Keller and Wuthrich
4	data analysis	CARA	1.8.4	Keller and Wuthrich
5	peak picking	CARA	1.8.4	Keller and Wuthrich
6	data analysis	XEASY	1.3.13	Bartels et al.
7	chemical shift assignment	AutoAssign	1.15.1	Zimmerman, Moseley, Kulikowski and Montelione
8	data analysis	CSI	2.0	Wishat and Sykes
9	data analysis	TALOS	2003.027.13.05	Cornilescu, Delaglio and Bax
10	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
11	structure solution	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
12	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
13	validation	PSVS	1.3	Bhattacharya 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.