9SOU

Structure of the ligand binding domain of the ancestral reconstructed Pseudomonas chemoreceptor aPcpI in complex with citrate

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	2025-05-16
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 2
Unit cell lengths	39.195, 59.837, 123.164
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.820 - 2.300
R-factor	0.2863
Rwork	0.284
R-free	0.32850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.858
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	123.160	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.110	1.812
Rmeas	0.120	1.964
Rpim	0.047	0.753
Total number of observations	86944	8568
Number of reflections	13505	1278
<I/σ(I)>	9.8	1.3
Completeness [%]	99.9
Redundancy	6.4	6.7
CC(1/2)	0.999	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.5	0.2M Magnesium chloride hexahydrate, 0.1 M of Tris-HCl pH 8.5, 30% w/v PEG 4K