9IL9
Crystal Structure of SME-1 carbapenemase in complex with Avibactam.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-06-11 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.582, 51.871, 77.429 |
| Unit cell angles | 90.00, 114.11, 90.00 |
Refinement procedure
| Resolution | 23.180 - 2.280 |
| Rwork | 0.155 |
| R-free | 0.24150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.737 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.110 | 24.110 |
| High resolution limit [Å] | 2.280 | 2.280 |
| Rmerge | 0.114 | 0.037 |
| Rmeas | 0.131 | 0.043 |
| Rpim | 0.064 | 0.021 |
| Number of reflections | 23927 | 2336 |
| <I/σ(I)> | 12.4 | |
| Completeness [%] | 99.9 | |
| Redundancy | 7.6 | 6.7 |
| CC(1/2) | 0.995 | 0.999 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG 4000, Lithium Chloride 0.2M |
