7PRQ

Structure of the ligand binding domain of the PctD (PA4633) chemoreceptor of Pseudomonas aeruginosa PAO1 in complex with choline.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	56.138, 104.864, 118.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.560 - 2.000
R-factor	0.1775
Rwork	0.175
R-free	0.21650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RaptorX
RMSD bond length	0.013
RMSD bond angle	1.257
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19-4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	118.600	118.600	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.103	0.029	1.040
Rmeas	0.117	0.033	1.187
Rpim	0.055	0.016	0.563
Total number of observations	214721
Number of reflections	48037	629	3473
<I/σ(I)>	10
Completeness [%]	99.8	99.4	99.7
Redundancy	4.5	3.8	4.4
CC(1/2)	0.997	0.999	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION		293	0.2 M Ammonium acetate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% w/v Polyethylene glycol 4,000