7S4B
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z1530724963
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-05-18 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.373, 54.407, 114.284 |
| Unit cell angles | 90.00, 101.00, 90.00 |
Refinement procedure
| Resolution | 28.050 - 2.000 |
| R-factor | 0.1737 |
| Rwork | 0.172 |
| R-free | 0.20980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.743 |
| 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] | 56.090 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.078 | 0.438 |
| Rpim | 0.045 | 0.241 |
| Number of reflections | 18177 | 1770 |
| <I/σ(I)> | 12.51 | 1.92 |
| Completeness [%] | 97.5 | 95 |
| Redundancy | 4.1 | 4.2 |
| CC(1/2) | 0.992 | 0.806 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 18-20% PEG3350, 0.1 M Bis-Tris pH 6.5 |
