7DOO
Crystal Structure of PenA beta-Lactamase-Avibactam Complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-02 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 120.108, 69.425, 84.632 |
| Unit cell angles | 90.00, 90.05, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.600 |
| R-factor | 0.1654 |
| Rwork | 0.164 |
| R-free | 0.19850 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3w4q |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.081 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.089 | 0.701 |
| Number of reflections | 89867 | 4422 |
| <I/σ(I)> | 14.38 | 2.28 |
| Completeness [%] | 98.0 | 96 |
| Redundancy | 4.23 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 294 | 20% PEG8000, 0.1M HEPES, 0.2M Sodium Chloride, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
