6TD0

Crystal structure of vaborbactam bound to KPC-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 2
Unit cell lengths	59.917, 77.938, 55.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.331 - 0.990
R-factor	0.1389
Rwork	0.138
R-free	0.15320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qw9
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.331	1.010
High resolution limit [Å]	0.990	0.990
Rpim	0.027	0.444
Number of reflections	144335	7059
<I/σ(I)>	12.2	2
Completeness [%]	99.3
Redundancy	12.5
CC(1/2)	0.999	0.552

Crystallization Conditions

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