6B1X

Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 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	34.493, 37.436, 82.235
Unit cell angles	92.30, 90.21, 95.08

Refinement procedure

Resolution	34.460 - 1.450
R-factor	0.1467
Rwork	0.145
R-free	0.16870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.352
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]	37.260	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.030	0.187
Rmeas	0.042	0.264
Rpim	0.030	0.187
Total number of observations	132820
Number of reflections	67132	2315
<I/σ(I)>	15.2
Completeness [%]	92.6	64.7
Redundancy	2	1.9
CC(1/2)	0.998	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	of 20% PEG 6000, 100 mM citrate pH 4.0, 100 mM KSCN, 10 mM CdCl2, and 10mM WCK 5153.