6B1J

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

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	34.440, 37.416, 82.128
Unit cell angles	92.31, 90.04, 95.26

Refinement procedure

Resolution	34.290 - 1.600
R-factor	0.1522
Rwork	0.150
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.792
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]	37.230	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.046	0.420
Rmeas	0.065	0.594
Rpim	0.046	0.420
Total number of observations	101180
Number of reflections	51151	2437
<I/σ(I)>	11.9
Completeness [%]	94.9	89.1
Redundancy	2	1.9
CC(1/2)	0.997	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	20% PEG 6000, 100 mM citrate pH 4.0, 100 mM KSCN, and 10 mM CdCl2. Crystal was soaked for 3hr in 10mM WCK 5107 at pH 5.0