7R3E

Fusion construct of PqsE and RhlR in complex with the synthetic antagonist mBTL

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	2021-05-31
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033
Spacegroup name	I 4 2 2
Unit cell lengths	159.651, 159.651, 288.743
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.540 - 3.460
R-factor	0.229
Rwork	0.228
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hiq
RMSD bond length	0.003
RMSD bond angle	0.675
Data reduction software	autoPROC (1.0.5 (20210420))
Data scaling software	autoPROC (1.0.5 (20210420))
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	144.372	3.700
High resolution limit [Å]	3.460	3.460
Number of reflections	19574	980
<I/σ(I)>	17.5	1.5
Completeness [%]	94.8
Redundancy	26.8
CC(1/2)	0.999	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M NaAcetat pH 4.22 1.029 M (NH4)2HPO4 Cryo: 10% (v/v) 2,3-Butandiol protein concentration: 12 mg/ ml