8Q5L

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	CCD
Collection date	2019-09-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9686
Spacegroup name	P 65 2 2
Unit cell lengths	121.121, 121.121, 115.534
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	105.110 - 2.900
R-factor	0.22132
Rwork	0.220
R-free	0.25003
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.390
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]	105.110	3.100
High resolution limit [Å]	2.900	2.900
Number of reflections	11410	1602
<I/σ(I)>	10.1	2.2
Completeness [%]	98.1
Redundancy	16.1
CC(1/2)	0.998	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.1 M Trisodium citrate (pH range 5.8-6.2), 0.2 M Ammonium acetate and MPD (3-8%)