6TD1

Crystal structure of VNRX-5133 (taniborbactam) bound to KPC-2

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	2019-05-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.90
Spacegroup name	P 21 21 2
Unit cell lengths	60.557, 79.761, 56.021
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.120 - 1.200
R-factor	0.1368
Rwork	0.136
R-free	0.15210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qw9
RMSD bond length	0.013
RMSD bond angle	1.425
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.840	1.220
High resolution limit [Å]	1.200	1.200
Rpim	0.030	0.520
Number of reflections	85505	50056
<I/σ(I)>	11.4	1.1
Completeness [%]	100.0	100
Redundancy	13	11.9
CC(1/2)	0.999	0.708

Crystallization Conditions

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