7TBX

Crystal structure of D179Y KPC-2 beta-lactamase

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	2021-03-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92010
Spacegroup name	C 1 2 1
Unit cell lengths	123.262, 88.248, 77.046
Unit cell angles	90.00, 109.76, 90.00

Refinement procedure

Resolution	27.320 - 3.160
R-factor	0.2494
Rwork	0.247
R-free	0.29240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ov5
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.320	27.320	3.210
High resolution limit [Å]	3.130	14.010	3.130
Rmerge	0.195	0.084	4.871
Rmeas	0.217	0.093	5.488
Rpim	0.095	0.040	2.466
Total number of observations	69003	709	3476
Number of reflections	13416	148	804
<I/σ(I)>	4.5	17.1	0.2
Completeness [%]	97.4	86.1	80.5
Redundancy	5.1	4.8	4.3
CC(1/2)	0.992	0.993	0.353

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	1 M ammonium citrate dibasic, 0.1 M sodium acetate trihydrate pH 4.6