6RA3

Structural basis for recognition and ring-cleavage of the Pseudomonas quinolone signal (PQS) by AqDC in complex with its product

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-15
Detector	DECTRIS PILATUS3 R CdTe 300K-W
Wavelength(s)	0.97625
Spacegroup name	P 43 21 2
Unit cell lengths	96.173, 96.173, 189.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.086 - 2.000
R-factor	0.1917
Rwork	0.189
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wj3
RMSD bond length	0.011
RMSD bond angle	1.066
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.086	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.100	0.686
Number of reflections	60826	5937
<I/σ(I)>	18.83
Completeness [%]	100.0
Redundancy	14.6
CC(1/2)	0.999	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.10 to 0.15 M magnesium chloride, 0.1 M sodium chloride, 0.1 M MES pH 6.5 and 30 to 40 % PEG 400 at 12C.