8CZ7
Crystal structure of SARS-CoV-2 Mpro with compound C2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-21 |
| Detector | DECTRIS PILATUS3 R 200K-A |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 62.574, 67.470, 93.099 |
| Unit cell angles | 74.95, 80.03, 66.73 |
Refinement procedure
| Resolution | 25.640 - 2.000 |
| R-factor | 0.2433 |
| Rwork | 0.242 |
| R-free | 0.27110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7joy |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.566 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.640 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 87146 | 8486 |
| <I/σ(I)> | 6.62 | 0.62 |
| Completeness [%] | 94.6 | 82.8 |
| Redundancy | 5.1 | 4.9 |
| CC(1/2) | 0.988 | 0.790 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol |
