6Z24

Acylenzyme complex of ceftazidime bound to deacylation mutant KPC-2 (E166Q)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.86001
Spacegroup name	P 21 21 2
Unit cell lengths	60.270, 77.207, 55.408
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.408 - 1.250
R-factor	0.1511
Rwork	0.149
R-free	0.18090
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]	77.210	1.270
High resolution limit [Å]	1.250	1.250
Rpim	0.028	0.315
Number of reflections	71534	3418
<I/σ(I)>	14.5	2.2
Completeness [%]	99.2
Redundancy	12.9
CC(1/2)	0.999	0.833

Crystallization Conditions

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