4ZBE
Crystal structure of KPC-2 beta-lactamase complexed with avibactam
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 | 2014-08-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.1272 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.315, 66.695, 73.208 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.600 - 1.800 |
R-factor | 0.15569 |
Rwork | 0.152 |
R-free | 0.21912 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3rxw |
RMSD bond length | 0.018 |
RMSD bond angle | 1.770 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.053 | 0.444 |
Number of reflections | 22206 | |
<I/σ(I)> | 15.7 | 1.9 |
Completeness [%] | 93.2 | 88.2 |
Redundancy | 2.9 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 20% PEG6000, 100 mM potassium thiocyanate, 100 mM citrate, pH 4.0, crystals soaked for 8 minutes with 5 mM avibactam in mother liquor (25% PEG600, 100 mM citrate, pH 5.0) |