8Q5K

PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2t : 2-(4-(3-((6-chloro-1-(2-methoxyethyl)-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2019-09-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	119.033, 119.033, 115.919
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	103.300 - 2.800
R-factor	0.22563
Rwork	0.222
R-free	0.28479
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.298
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	115.920	2.830
High resolution limit [Å]	2.750	2.750
Number of reflections	13152	1704
<I/σ(I)>	10.5	1.2
Completeness [%]	99.9	100
Redundancy	10.2
CC(1/2)	0.988	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292.15	in 0.1 M Trisodium citrate (pH range 5.8-6.2), 0.2 M Ammonium acetate and MPD (3-8%).