6Z21

Crystal structure of deacylation mutant KPC-2 (E166Q)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.93998
Spacegroup name	P 21 21 2
Unit cell lengths	60.200, 78.440, 55.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.861 - 1.300
R-factor	0.1446
Rwork	0.143
R-free	0.17320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qw9
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.560	1.320
High resolution limit [Å]	1.300	1.300
Rpim	0.034	0.686
Number of reflections	65868	3241
<I/σ(I)>	11.8	12.2
Completeness [%]	100.0	100
Redundancy	12.6	12.2
CC(1/2)	0.999	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	1.8M ammonium sulphate, 5% ethanol.