7RN4
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-03-26 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 52.535, 81.696, 91.586 |
| Unit cell angles | 90.00, 95.32, 90.00 |
Refinement procedure
| Resolution | 25.280 - 1.850 |
| R-factor | 0.1668 |
| Rwork | 0.166 |
| R-free | 0.18970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ltj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.817 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.850 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.047 | 0.416 |
| Rpim | 0.025 | 0.252 |
| Number of reflections | 32349 | 3156 |
| <I/σ(I)> | 24.07 | 2.36 |
| Completeness [%] | 98.2 | 95.8 |
| Redundancy | 4.5 | 3.5 |
| CC(1/2) | 0.993 | 0.818 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0 |
