9MCN
Crystal structure of SARS-Cov-2 main protease S144A 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 21 21 21 |
| Unit cell lengths | 67.890, 101.470, 103.750 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.430 - 1.910 |
| R-factor | 0.212477184229 |
| Rwork | 0.211 |
| R-free | 0.24445 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.166 |
| 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] | 72.540 | 1.960 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.094 | 1.070 |
| Number of reflections | 56062 | 3880 |
| <I/σ(I)> | 15.9 | |
| Completeness [%] | 99.5 | |
| Redundancy | 11.7 |
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 |
