9SOY

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

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	2023-09-23
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97926
Spacegroup name	P 1 21 1
Unit cell lengths	48.737, 106.813, 74.920
Unit cell angles	90.00, 97.19, 90.00

Refinement procedure

Resolution	74.330 - 2.800
R-factor	0.2077
Rwork	0.205
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.423
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]	106.810	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.455	1.687
Rmeas	0.518	1.895
Rpim	0.240	0.847
Total number of observations	80220	12257
Number of reflections	18725	2740
<I/σ(I)>	9.6	1.9
Completeness [%]	99.4
Redundancy	4.3	4.5
CC(1/2)	0.932	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.5	0.12 M Monosaccharides (0.2M D-Glucose; 0.2M D-Mannose; 0.2M D-Galactose; 0.2M L-Fucose; 0.2M D- Xylose; 0.2M N-Acetyl-D-Glucosamine), 0.1 M of Buffer System2 (Sodium HEPES; MOPS (acid)) pH 7.5, 30 % v/v of Precipitant Mix 1 (40% v/v PEG 500* MME; 20 % w/v PEG 20000)