4WMC
OXA-48 covalent complex with Avibactam inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-10-25 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9834 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.886, 165.465, 108.524 |
| Unit cell angles | 90.00, 90.39, 90.00 |
Refinement procedure
| Resolution | 63.880 - 2.300 |
| R-factor | 0.2136 |
| Rwork | 0.210 |
| R-free | 0.27250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hbr |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.695 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.800 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.068 | 0.250 |
| Number of reflections | 99733 | |
| <I/σ(I)> | 10.6 | 5.9 |
| Completeness [%] | 93.4 | 88 |
| Redundancy | 3.1 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES, 10% PEG8000, 5-8% 1-butanol, 10 mg/mL OXA-48, and 3 mg/mL avibactam |
