9ILE
Crystal Structure of SME-1 Carbapenemase in Complex with Relebactam
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-06-05 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 34.852, 50.440, 60.620 |
| Unit cell angles | 90.00, 99.87, 90.00 |
Refinement procedure
| Resolution | 24.740 - 2.380 |
| Rwork | 0.165 |
| R-free | 0.25550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.709 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.220 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.124 | |
| Number of reflections | 10649 | 915 |
| <I/σ(I)> | 10.6 | |
| Completeness [%] | 99.9 | |
| Redundancy | 7.5 | |
| CC(1/2) | 0.995 | 0.846 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG4000, 0.2M Lithium Chloride |
