8SO5

Crystal structure of the engineered quorum quenching acylase MacQ variant M1 - acylated form

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	2022-12-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	97.070, 80.650, 101.600
Unit cell angles	90.00, 90.81, 90.00

Refinement procedure

Resolution	53.160 - 2.350
R-factor	0.18734
Rwork	0.185
R-free	0.22811
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.561
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.160	2.450
High resolution limit [Å]	2.350	2.350
Number of reflections	64842	7609
<I/σ(I)>	11.76
Completeness [%]	98.9	99.3
Redundancy	3.1
CC(1/2)	0.994	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100 mM Tris-HCl, 100 mM calcium acetate, 14-18% PEG 3350