7A61

Crystal structure of KPC-2 with hydrolyzed faropenem (ring-open form)

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)	0.89996
Spacegroup name	P 21 21 2
Unit cell lengths	60.535, 80.033, 56.003
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.280 - 1.250
R-factor	0.1339
Rwork	0.133
R-free	0.15950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qw9
RMSD bond length	0.008
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.280	1.270
High resolution limit [Å]	1.250	1.250
Rpim	0.046	0.823
Number of reflections	75948	3711
<I/σ(I)>	9.2	0.8
Completeness [%]	100.0
Redundancy	13.2
CC(1/2)	0.999	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	2.0 M ammonium sulphate, 5% ethanol