7LTJ
Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2020-11-20 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 55.231, 81.466, 88.808 |
| Unit cell angles | 90.00, 96.56, 90.00 |
Refinement procedure
| Resolution | 29.930 - 1.800 |
| R-factor | 0.1631 |
| Rwork | 0.162 |
| R-free | 0.19240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.094 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.850 | 1.870 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.042 | 0.585 |
| Rpim | 0.022 | 0.388 |
| Number of reflections | 35069 | 3250 |
| <I/σ(I)> | 26.88 | |
| Completeness [%] | 96.8 | 89.6 |
| Redundancy | 4.4 | 3.1 |
| CC(1/2) | 0.995 | 0.524 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 18% PEG3350, 0.1 M Bis-Tris pH 7.0 with 0.2 microL of 1 to 200 dilution microseeds and incubated at 14degC |
