8G2R

CRYSTAL STRUCTURE OF THE KPC-2 D179N VARIANT IN COMPLEX WITH AVIBACTAM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-03
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 21
Unit cell lengths	51.454, 66.673, 72.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.060 - 1.280
R-factor	0.1692
Rwork	0.167
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ov5
RMSD bond length	0.007
RMSD bond angle	1.454
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.060	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.087	3.026
Number of reflections	60468	3133
<I/σ(I)>	9.4	0.7
Completeness [%]	92.8	97.9
Redundancy	7.4	7.7
CC(1/2)	0.998	0.361

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 M sodium acetate pH 6, 1.25 M ammonium citrate dibasic