8AKJ

Acyl-enzyme complex of cephalothin 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	60.512, 79.579, 55.955
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.168 - 1.350
R-factor	0.1518
Rwork	0.150
R-free	0.17760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z21
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]	48.170	1.370
High resolution limit [Å]	1.350	1.350
Rpim	0.032	0.553
Number of reflections	59361	2871
<I/σ(I)>	14.4	1.2
Completeness [%]	99.0	97.8
Redundancy	13.3	13.6
CC(1/2)	0.999	0.726

Crystallization Conditions

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