6S33

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	44.886, 67.714, 94.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.540 - 1.560
R-factor	0.1695
Rwork	0.168
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s18
RMSD bond length	0.006
RMSD bond angle	0.789
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.540	1.616
High resolution limit [Å]	1.560	1.560
Rmerge	0.061	0.990
Rmeas	0.069	1.150
Rpim	0.031	0.560
Number of reflections	40599	3956
<I/σ(I)>	11.29	1.09
Completeness [%]	97.1	96.42
Redundancy	4.1	3.6
CC(1/2)	0.999	0.507

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