8AKI

Acyl-enzyme complex of ampicillin 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	60.513, 79.378, 56.208
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.120 - 1.400
R-factor	0.159
Rwork	0.158
R-free	0.18490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z21
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.120	1.420
High resolution limit [Å]	1.400	1.400
Rpim	0.034	0.665
Number of reflections	54082	2714
<I/σ(I)>	13.5	1.2
Completeness [%]	100.0	100
Redundancy	13.1	13.1
CC(1/2)	0.999	0.613

Crystallization Conditions

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