6B1W

Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by co-crystallization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12708
Spacegroup name	P 1
Unit cell lengths	34.528, 37.348, 82.068
Unit cell angles	87.66, 89.71, 84.31

Refinement procedure

Resolution	34.350 - 1.730
R-factor	0.1545
Rwork	0.152
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.646
Data reduction software	XDS
Data scaling software	Aimless (0.5.8)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.130	1.770
High resolution limit [Å]	1.730	1.730
Rmerge	0.051	0.345
Rmeas	0.072	0.487
Rpim	0.051	0.345
Total number of observations	80088
Number of reflections	40430	2129
<I/σ(I)>	12.8
Completeness [%]	95.3	91.7
Redundancy	2	2
CC(1/2)	0.997	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	200mM Lithium sulfate, 100mM sodium acetate pH 4.4-4.6, and 28-31% PEG8000. Protein to inhibitor molar ratio of 1 is to 10 and KPC-2 concentration was 10 mg/mL.