6B1Y
Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 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 | 34.529, 37.349, 82.070 |
Unit cell angles | 87.66, 89.71, 84.31 |
Refinement procedure
Resolution | 37.130 - 1.800 |
R-factor | 0.151 |
Rwork | 0.149 |
R-free | 0.19660 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.694 |
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 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.046 | 0.272 |
Rmeas | 0.065 | 0.384 |
Rpim | 0.046 | 0.272 |
Number of reflections | 35965 | 2083 |
<I/σ(I)> | 14 | |
Completeness [%] | 95.5 | 92 |
Redundancy | 2 | 2 |
CC(1/2) | 0.997 | 0.800 |
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 |