6S3B

Ligand binding domain of the P. putida receptor PcaY_PP in complex with benzoate

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	2018-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	45.390, 69.219, 92.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.170 - 1.950
R-factor	0.178
Rwork	0.176
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s18
RMSD bond length	0.017
RMSD bond angle	1.401
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.170	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.082	1.110
Rmeas	0.092	1.230
Rpim	0.040	0.510
Number of reflections	20630	2160
<I/σ(I)>	12.17	1.5
Completeness [%]	94.1	99.91
Redundancy	5.2	5.5
CC(1/2)	0.997	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	6.5	293	30% PEG 8K, 0.1M Na Acetate, 0.1M Na-Cacodylate pH 6.50