6N9R

Structure of the Quorum Quenching lactonase from Parageobacillus caldoxylosilyticus bound to substrate 3-oxo-C12-AHL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03333
Spacegroup name	C 1 2 1
Unit cell lengths	145.010, 108.590, 78.600
Unit cell angles	90.00, 115.75, 90.00

Refinement procedure

Resolution	70.800 - 1.750
R-factor	0.17894
Rwork	0.176
R-free	0.23481
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6n9i
RMSD bond length	0.002
RMSD bond angle	0.595
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.800	1.850
High resolution limit [Å]	1.750	1.750
Rmeas	0.059	0.480
Number of reflections	109519	16825
<I/σ(I)>	15.21	3.32
Completeness [%]	99.2	99.5
Redundancy	3.98	4.07
CC(1/2)	0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	Concentrated protein samples 10mg.mL-1, ammonium sulfate 1 to 2.25M, 0.1M sodium acetate. Soaking in 20 mM of C12 AHL for 5 min. Diffraction quality crystals appeared after 1 d at 292 K