8B4A

Nativ complex of PqsE and RhlR with autoinducer C4-HSL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-01
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.032849
Spacegroup name	I 4 2 2
Unit cell lengths	159.875, 159.875, 285.731
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.520 - 3.060
R-factor	0.2592
Rwork	0.258
R-free	0.27820
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.002
RMSD bond angle	0.509
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	142.870	3.370
High resolution limit [Å]	3.060	3.060
Rmerge	0.116	1.590
Rpim	0.037	0.497
Number of reflections	26958	2450
<I/σ(I)>	12.8	1.8
Completeness [%]	94.9	70.7
Redundancy	10.7	11.2
CC(1/2)	0.999	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	1.1 M (NH4)2HPO4, 10 mM THPP (pH 7), 100 uM C4-HSL, Dropsize: 1 ul + 1 ul in 48-well MRC plates Cryoprotectant: 30% (w/v) glycerol