6Z23

Acylenzyme complex of cefotaxime bound to deacylation mutant KPC-2 (E166Q)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.81001
Spacegroup name	P 21 21 2
Unit cell lengths	60.137, 78.912, 55.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.481 - 1.310
R-factor	0.1485
Rwork	0.147
R-free	0.17270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qw9
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.481	1.330
High resolution limit [Å]	1.310	1.310
Rpim	0.039	1.080
Number of reflections	64395	3131
<I/σ(I)>	12.6	0.9
Completeness [%]	100.0
Redundancy	12.6
CC(1/2)	0.999	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	1.8 M Ammonium Sulphate, 5% Ethanol