9IL8
Crystal Structure of SME-1 Class A Carbapenemase in complex with Durlobactam
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | Cu FINE FOCUS |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-05-29 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 35.355, 50.746, 129.900 |
| Unit cell angles | 90.00, 92.70, 90.00 |
Refinement procedure
| Resolution | 25.386 - 2.300 |
| Rwork | 0.193 |
| R-free | 0.26820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.397 |
| 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] | 25.950 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmeas | 0.166 | |
| Number of reflections | 20681 | 15588 |
| <I/σ(I)> | 7.5 | |
| Completeness [%] | 99.9 | |
| Redundancy | 7.5 | |
| CC(1/2) | 0.994 | 0.938 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 20% PEG 3350, 0.2M Lithium Chloride |
