5UJ4

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 2 21 21
Unit cell lengths	57.140, 59.130, 77.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.290 - 1.400
R-factor	0.1527
Rwork	0.151
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.839
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]	46.980	46.980	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge	0.095	0.063	0.888
Rmeas	0.102	0.082	0.069
Rpim	0.038	0.031	0.027
Total number of observations	367121	11476	49948
Number of reflections	52337
<I/σ(I)>	9.9	20.5	2.2
Completeness [%]	99.9	97.2	100
Redundancy	7	6.5	6.6
CC(1/2)	0.996	0.989	0.730

Crystallization Conditions

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