2A02

Solution NMR Structure of the Periplasmic Signaling Domain of the Outer Membrane Iron Transporter PupA from Pseudomonas putida.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1mM protein	50mM NaPi	50mM NaCl	6	1 atm	298
2	3D_13C-separated_NOESY	1mM protein	50mM NaPi	50mM NaCl	6	1 atm	298
3	3D_15N-separated_NOESY	1mM protein	50mM NaPi	50mM NaCl	6	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	1.0	Delaglio, F. et al
2	collection	VNMR	6.1C	Varian
3	data analysis	NMRView	5.2.2	Johnson, B. et al
4	structure solution	ARIA	1.2	Nilges, M. and O'Donoghue, S.I.
5	refinement	ARIA	1.2	Nilges, M. and O'Donoghue, S.I.

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.