8AKK

Acyl-enzyme complex of imipenem 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	2019-05-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.899960
Spacegroup name	P 21 21 2
Unit cell lengths	60.662, 79.482, 55.945
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.220 - 1.360
R-factor	0.1555
Rwork	0.154
R-free	0.17970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z21
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.220	1.380
High resolution limit [Å]	1.360	1.360
Rpim	0.038	0.987
Number of reflections	58883	2867
<I/σ(I)>	10.5	0.9
Completeness [%]	100.0
Redundancy	13.1
CC(1/2)	0.999	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	2.0 M Ammonium Sulphate, 5% v/v ethanol