2K4Y

NMR Structure of FeoA-like protein from Clostridium acetobutylicum: Northeast Structural Genomics Consortium Target CaR178

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.91 mM [U-100% 13C; U-100% 15N] entity	95% H2O/5% D2O	100	6.5	ambient	298
2	3D HNCO	0.91 mM [U-100% 13C; U-100% 15N] entity	95% H2O/5% D2O	100	6.5	ambient	298
3	4.3D GFT HNNCABCA	0.91 mM [U-100% 13C; U-100% 15N] entity	95% H2O/5% D2O	100	6.5	ambient	298
4	4,3D GFT CABCACONH	0.91 mM [U-100% 13C; U-100% 15N] entity	95% H2O/5% D2O	100	6.5	ambient	298
5	4,3D GFT HABCABCONH	0.91 mM [U-100% 13C; U-100% 15N] entity	95% H2O/5% D2O	100	6.5	ambient	298
6	4,3D GFT HCCH COSY	0.91 mM [U-100% 13C; U-100% 15N] entity	95% H2O/5% D2O	100	6.5	ambient	298
7	3D 15N, 13C resolved NOESY	0.91 mM [U-100% 13C; U-100% 15N] entity	95% H2O/5% D2O	100	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		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	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	XEASY		Bartels et al.
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	data analysis	CYANA		Guntert, Mumenthaler and Wuthrich
6	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
7	data analysis	AutoStructure		Huang, Tejero, Powers and Montelione
8	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
9	structure solution	MOLMOL		Koradi, Billeter and Wuthrich

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.