7UJG
Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with GC-376
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-11-22 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.792, 61.933, 58.939 |
| Unit cell angles | 90.00, 97.84, 90.00 |
Refinement procedure
| Resolution | 29.190 - 1.800 |
| R-factor | 0.1441 |
| Rwork | 0.142 |
| R-free | 0.17920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcy |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.300 |
| 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] | 52.790 | 1.870 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.038 | 0.212 |
| Number of reflections | 33340 | 3207 |
| <I/σ(I)> | 32.3 | 5.42 |
| Completeness [%] | 95.1 | 91.5 |
| Redundancy | 4.8 | 3.4 |
| CC(1/2) | 0.996 | 0.945 |
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 |
