9MCP
Crystal structure of SARS-Cov-2 main protease E166R mutant in complex with Leritrelvir
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-01-12 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.780, 104.984, 54.761 |
| Unit cell angles | 90.00, 101.32, 90.00 |
Refinement procedure
| Resolution | 39.330 - 1.930 |
| R-factor | 0.213114584366 |
| Rwork | 0.210 |
| R-free | 0.26557 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.086 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 104.980 | 1.980 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.075 | 0.407 |
| Number of reflections | 39445 | 2680 |
| <I/σ(I)> | 10.3 | |
| Completeness [%] | 99.1 | |
| Redundancy | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1 M BICINE pH 8.5, 20% w/v Polyethylene glycol 10,000 |
