2K5I

SOLUTION STRUCTURE OF IRON(II) TRANSPORT PROTEIN A FROM CLOSTRIDIUM THERMOCELLUM , NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET VR131

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.92 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	na	6.5	ambient	298
2	3D 1H-13C NOESY	0.92 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	na	6.5	ambient	298
3	3D SIMULTANEOUS CN-NOESY	0.92 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	na	6.5	ambient	298
4	4,3D GFT CABCACONHN	0.92 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	na	6.5	ambient	298
5	4,3D GFT HNNCABCA	0.92 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	na	6.5	ambient	298
6	4,3D GFT HABCABCONHN	0.92 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	na	6.5	ambient	298
7	3D CCH-COSY	0.92 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	na	6.5	ambient	298
8	2D 1H-13C HSQC	0.65 mM [U-10% 13C; U-100% 15N] protein	90% H2O/10% D2O	na	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing, distance geometry, torsion angle dynamics		CNS

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	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	data analysis	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
4	data analysis	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
5	chemical shift assignment	AutoAssign	2.3.0	Zimmerman, Moseley, Kulikowski and Montelione
6	data analysis	XEASY	1.3.1	Bartels et al.
7	processing	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	collection	TopSpin		Bruker Biospin
9	collection	VnmrJ		Varian

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.