2MZY

1H, 13C, and 15N Chemical Shift Assignments and structure of Probable Fe(2+)-trafficking protein from Burkholderia pseudomallei 1710b.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298
2	2D 1H-13C HSQC	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298
3	3D CBCA(CO)NH	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298
4	3D HNCACB	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298
5	3D HCCH-TOCSY	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298
6	3D HNCO	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298
7	3D H(CCO)NH	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298
8	3D HBHA(CO)NH	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298
9	3D 1H-13C NOESY aliphatic	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298
10	3D 1H-15N NOESY	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298
11	3D 1H-13C NOESY aromatic	1 mM [U-95% 13C; U-95% 15N] Probable Fe(2+)-trafficking protein	90% H2O/10% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	500
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		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		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	CCPNMR		CCPN
4	data analysis	CCPNMR		CCPN
5	peak picking	CCPNMR		CCPN
6	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
8	geometry optimization	TALOS		Cornilescu, Delaglio and Bax

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.