7UJU
Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with nirmatrelvir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-12-07 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.726, 62.605, 58.965 |
| Unit cell angles | 90.00, 99.08, 90.00 |
Refinement procedure
| Resolution | 26.030 - 1.850 |
| R-factor | 0.1551 |
| Rwork | 0.154 |
| R-free | 0.17450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcy |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.090 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.600 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.072 | 0.490 |
| Number of reflections | 32399 | 3115 |
| <I/σ(I)> | 15.32 | 2.09 |
| Completeness [%] | 99.3 | 95.7 |
| Redundancy | 5.1 | 3.5 |
| CC(1/2) | 0.997 | 0.650 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 7.0 |
