6CGY

Structure of the Quorum Quenching lactonase from Alicyclobacillus acidoterrestris bound to a phosphate anion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033200
Spacegroup name	C 1 2 1
Unit cell lengths	111.720, 114.740, 79.970
Unit cell angles	90.00, 109.78, 90.00

Refinement procedure

Resolution	19.900 - 1.650
R-factor	0.17172
Rwork	0.170
R-free	0.19737
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.164
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.900	1.750
High resolution limit [Å]	1.650	1.650
Number of reflections	111796	17858
<I/σ(I)>	22.08	3.16
Completeness [%]	98.2	97.2
Redundancy	3.86	3.94

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	292	Purified and concentrated AaL samples (10 mg ml) were subjected to crystallization trialsCrystals appeared after 1 d at 292 K in a condition consisting of 0.45M ammonium chloride, 16% polyethylene glycol 3350. Seeding was performed as described previously (PMID: 28777091)