8G2T

CRYSTAL STRUCTURE OF THE KPC-2 D179N VARIANT IN COMPLEX WITH RELEBACTAM (IMINE HYDROLYSIS INTERMEDIATE)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97935
Spacegroup name	P 21 21 21
Unit cell lengths	50.795, 66.227, 72.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.760 - 1.260
R-factor	0.13538
Rwork	0.134
R-free	0.16746
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ov5
RMSD bond length	0.008
RMSD bond angle	1.502
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.630	1.290
High resolution limit [Å]	1.260	1.260
Rmerge	0.068	0.683
Number of reflections	66874	4781
<I/σ(I)>	21	3.5
Completeness [%]	99.9	98.4
Redundancy	13.1	12.5
CC(1/2)	1.000	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	100 mM HEPES pH 8.0 and 0.8 M NaH2PO4, 0.8 M KH2PO4