9IO6
Crystal Structure of SME-1 Carbapenemase in complex with Nacubactam.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-06-12 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.731, 52.206, 78.133 |
| Unit cell angles | 90.00, 114.55, 90.00 |
Refinement procedure
| Resolution | 24.650 - 2.070 |
| Rwork | 0.177 |
| R-free | 0.23530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.813 |
| 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] | 24.650 | 2.130 |
| High resolution limit [Å] | 2.070 | 2.070 |
| Rmerge | 0.096 | |
| Number of reflections | 32338 | 2492 |
| <I/σ(I)> | 14.6 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.5 | |
| CC(1/2) | 0.995 | 0.821 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG 4000, 0.2 M Lithium Chloride |
