5NR2

Crystal structure of the ferric enterobactin receptor (PfeA) from Pseudomonas aeruginosa in complex with azotochelin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	86.640, 158.080, 78.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.640 - 2.780
R-factor	0.22558
Rwork	0.224
R-free	0.26025
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m9k
RMSD bond length	0.012
RMSD bond angle	1.379
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.640	2.850
High resolution limit [Å]	2.780	2.780
Rmerge	0.048	1.057
Number of reflections	28035	2036
<I/σ(I)>	20.8	1.8
Completeness [%]	99.9	99.8
Redundancy	7.3	7.3
CC(1/2)	0.999	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	PEG 8000, ADA, Magnesium acetate