9N6P
Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease Mutant D48Y, P168 Deletion 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 | 2024-09-20 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 52.260, 83.331, 91.004 |
| Unit cell angles | 90.00, 95.50, 90.00 |
Refinement procedure
| Resolution | 25.090 - 1.900 |
| R-factor | 0.1695 |
| Rwork | 0.168 |
| R-free | 0.19930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.462 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21.2_5419: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.330 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.115 | 0.544 |
| Rpim | 0.062 | 0.275 |
| Number of reflections | 29235 | 2850 |
| <I/σ(I)> | 13.17 | 1.94 |
| Completeness [%] | 95.4 | 93 |
| Redundancy | 4.7 | 4.8 |
| CC(1/2) | 0.940 | 0.774 |
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 |
