9VXS
Crystal structure of Antifungal agent Tavaborole in complex with SME-1 class A carbapenemase
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-07-02 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 72.235, 51.153, 78.318 |
| Unit cell angles | 90.00, 114.90, 90.00 |
Refinement procedure
| Resolution | 29.502 - 2.500 |
| Rwork | 0.188 |
| R-free | 0.26840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 2.025 |
| 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] | 29.502 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 18229 | 2060 |
| <I/σ(I)> | 10.8 | |
| Completeness [%] | 99.9 | |
| Redundancy | 9.6 | |
| CC(1/2) | 0.992 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M lithium chloride, PEG 4000 20% |
