10DV
Room Temperature X-Ray Structure of SARS CoV-2 Main Protease Intermediate Precursor with Ensitrelvir (ESV)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 294 |
| Detector technology | PIXEL |
| Collection date | 2025-06-13 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 |
| Unit cell lengths | 54.890, 68.343, 68.363 |
| Unit cell angles | 73.99, 77.12, 85.52 |
Refinement procedure
| Resolution | 22.320 - 2.050 |
| R-factor | 0.2126 |
| Rwork | 0.211 |
| R-free | 0.23450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.544 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.800 | 2.120 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.133 | 0.613 |
| Rpim | 0.104 | 0.483 |
| Number of reflections | 55317 | 5354 |
| <I/σ(I)> | 7.67 | 1 |
| Completeness [%] | 94.7 | 91.6 |
| Redundancy | 2.4 | 2.4 |
| CC(1/2) | 0.889 | 0.433 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 18-21% PEG3350, 0.1 M Bis-Tris, pH 6.5 or 7.0 |
