6RA2

Structural basis for recognition and ring-cleavage of the Pseudomonas quinolone signal (PQS) by AqDC

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
Wavelength(s)	0.97625
Spacegroup name	P 43 21 2
Unit cell lengths	96.816, 96.816, 189.837
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.907 - 2.300
R-factor	0.1884
Rwork	0.185
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wj3
RMSD bond length	0.007
RMSD bond angle	0.867
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.910	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.062	0.200
Number of reflections	40361	3990
<I/σ(I)>	29.82
Completeness [%]	99.3
Redundancy	7.4
CC(1/2)	0.998	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	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.