7TC1

Crystal structure of D179N KPC-2 beta-lactamase in complex with vaborbactam

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	2020-08-29
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97935
Spacegroup name	P 21 21 21
Unit cell lengths	51.209, 66.021, 72.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.760 - 1.160
R-factor	0.1289
Rwork	0.127
R-free	0.15760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ov5
RMSD bond length	0.017
RMSD bond angle	2.002
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]	27.760	1.200
High resolution limit [Å]	1.160	1.160
Rmerge	0.064	0.620
Number of reflections	83367	5359
<I/σ(I)>	20.2	2.6
Completeness [%]	98.8	84.2
Redundancy	12.6	8.9
CC(1/2)	1.000	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	0.1 M Sodium citrate HCl pH 4, 0.8 M Ammonium sulfate