5NC4

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 2
Unit cell lengths	86.751, 157.352, 78.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.680 - 2.800
R-factor	0.22026
Rwork	0.218
R-free	0.26326
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5M9K
RMSD bond length	0.012
RMSD bond angle	1.406
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	157.350	2.813
High resolution limit [Å]	2.800	2.800
Rmerge	0.054	0.695
Number of reflections	26955	245
<I/σ(I)>	19.5	2.3
Completeness [%]	100.0	97.6
Redundancy	7.2	7.7
CC(1/2)	0.999	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	294	PEG 8000, ADA, Magnesium acetate