7TB7

Crystal structure of D179N KPC-2 beta-lactamase

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	2019-12-05
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.97933
Spacegroup name	P 21 21 21
Unit cell lengths	51.040, 66.251, 72.441
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.790 - 0.990
R-factor	0.1293
Rwork	0.129
R-free	0.14430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ov5
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.790	1.010
High resolution limit [Å]	0.990	0.990
Rmerge	0.032	0.211
Number of reflections	120566	1705
<I/σ(I)>	39.3	2.1
Completeness [%]	87.2
Redundancy	10.6	1.3
CC(1/2)	1.000	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	298	20% PEG 6000, 100 mM citrate pH 4.0, and 100 mM KSCN, 10 mM CdCl2