9N6R
Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease in Complex with Ensitrelvir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2024-07-25 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 52.024, 83.294, 90.965 |
| Unit cell angles | 90.00, 95.36, 90.00 |
Refinement procedure
| Resolution | 25.080 - 1.700 |
| R-factor | 0.1724 |
| Rwork | 0.171 |
| R-free | 0.20200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.474 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21_5207: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.310 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.071 | 0.610 |
| Rpim | 0.035 | 0.295 |
| Number of reflections | 42304 | 4186 |
| <I/σ(I)> | 22.27 | 1.65 |
| Completeness [%] | 99.6 | 98.4 |
| Redundancy | 5.4 | 5.2 |
| CC(1/2) | 0.968 | 0.722 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 15-17 % PEG3350, 0.1 M Bis-Tris pH 6.5 |
