5NEC

Crystal structure of the siderophore receptor PiuD from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	164.522, 136.452, 118.955
Unit cell angles	90.00, 132.04, 90.00

Refinement procedure

Resolution	91.030 - 2.300
R-factor	0.2239
Rwork	0.223
R-free	0.24911
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fok
RMSD bond length	0.010
RMSD bond angle	1.423
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.081	1.044
Number of reflections	86146	7235
<I/σ(I)>	9.86	1.23
Completeness [%]	97.6	85.1
Redundancy	3.58	2.94
CC(1/2)		0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	294	PEG MME 5000, Bicine