8AKM

Acyl-enzyme complex of ertapenem bound to deacylation mutant KPC-2 (E166Q)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.78
Spacegroup name	P 21 21 2
Unit cell lengths	60.262, 78.515, 55.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.800 - 1.250
R-factor	0.1511
Rwork	0.150
R-free	0.16420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z21
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.800	1.270
High resolution limit [Å]	1.250	1.250
Rpim	0.031	0.656
Number of reflections	73687	3730
<I/σ(I)>	12	1.1
Completeness [%]	100.0
Redundancy	12.8
CC(1/2)	0.999	0.574

Crystallization Conditions

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