9B2P

Structure of the quorum quenching lactonase GcL D122N mutant - bimetallic metal center - C2 space group

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	2017-03-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03333
Spacegroup name	C 1 2 1
Unit cell lengths	160.770, 109.110, 97.170
Unit cell angles	90.00, 116.42, 90.00

Refinement procedure

Resolution	73.930 - 2.250
R-factor	0.20931
Rwork	0.208
R-free	0.23369
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.686
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.930	2.350
High resolution limit [Å]	2.250	2.250
Number of reflections	70302	8539
<I/σ(I)>	12.49
Completeness [%]	98.4
Redundancy	4.08
CC(1/2)	0.998	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	1.0 - 1.25 M ammonium sulfate and 0.1 M sodium acetate pH 4.0 - 5.5