6S38

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

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	44.563, 67.394, 96.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.290 - 2.150
R-factor	0.2058
Rwork	0.203
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s18
RMSD bond length	0.006
RMSD bond angle	1.312
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.290	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.052	0.920
Rmeas	0.059	1.040
Rpim	0.027	0.460
Number of reflections	15489	1589
<I/σ(I)>	14.01	1.57
Completeness [%]	94.1	97.6
Redundancy	4.1	4.2
CC(1/2)	0.999	0.674

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