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. |