9CMS
Room-temperature X-ray structure of SARS-CoV-2 main protease drug resistant mutant (E166V) 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 | 2023-06-07 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.195, 101.260, 59.374 |
| Unit cell angles | 90.00, 107.74, 90.00 |
Refinement procedure
| Resolution | 28.900 - 2.000 |
| R-factor | 0.1585 |
| Rwork | 0.156 |
| R-free | 0.19520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.063 |
| 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] | 101.260 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.083 | 0.491 |
| Number of reflections | 42727 | 4266 |
| <I/σ(I)> | 14.66 | 2.44 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 4.6 | 4.5 |
| CC(1/2) | 0.987 | 0.739 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 16-18 % PEG3350, 0.1 M Bis-Tris pH 7.0 with microseeding |
