8V8E
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-199-6H) in complex with ensitrelvir (ESV)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2023-07-20 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.476, 62.641, 58.583 |
| Unit cell angles | 90.00, 100.23, 90.00 |
Refinement procedure
| Resolution | 28.830 - 2.000 |
| R-factor | 0.151 |
| Rwork | 0.149 |
| R-free | 0.19330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.956 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.640 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.105 | 0.504 |
| Number of reflections | 24938 | 2414 |
| <I/σ(I)> | 12.01 | 2.15 |
| Completeness [%] | 96.3 | 93 |
| Redundancy | 4.6 | 4.1 |
| CC(1/2) | 0.991 | 0.691 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 20-22% PEG3350, 0.1 M Bis-Tris pH 6.5 |
