6QWC

Crystal structure of KPC-4 complexed with relebactam (1 hour soak)

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	60.193, 78.975, 55.743
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.899 - 1.300
R-factor	0.1417
Rwork	0.140
R-free	0.16420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ul8
RMSD bond length	0.008
RMSD bond angle	0.993
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.750	1.320
High resolution limit [Å]	1.300	1.300
Rpim	0.053	0.931
Number of reflections	75907	3359
<I/σ(I)>	9.8	1.6
Completeness [%]	100.0
Redundancy	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294.15	2.0 M Ammonium sulphate, 5% ethanol