5UJ3

Crystal structure of the KPC-2 beta-lactamase complexed with hydrolyzed cefotaxime

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 2 21 21
Unit cell lengths	56.930, 58.780, 76.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.894 - 1.450
R-factor	0.171
Rwork	0.169
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.829
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.740	45.740	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge	0.127	0.043	0.684
Rmeas	0.138	0.062	0.047
Rpim	0.053	0.024	0.018
Total number of observations	296636	10435	33635
Number of reflections	45653
<I/σ(I)>	9.1	24.8	2.3
Completeness [%]	98.5	99.9	95.6
Redundancy	6.5	6.4	5.3
CC(1/2)	0.997	0.998	0.337

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	2.0 M Ammonium sulfate, 5% (v/v) Ethanol