8DLB
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2022-04-28 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.012, 54.909, 115.856 |
| Unit cell angles | 90.00, 101.17, 90.00 |
Refinement procedure
| Resolution | 21.000 - 1.900 |
| R-factor | 0.1741 |
| Rwork | 0.172 |
| R-free | 0.20610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.630 |
| 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] | 45.010 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.101 | 0.547 |
| Rpim | 0.060 | 0.337 |
| Number of reflections | 21080 | 2069 |
| <I/σ(I)> | 14.42 | 1.45 |
| Completeness [%] | 99.7 | 85.1 |
| Redundancy | 4 | 3.6 |
| CC(1/2) | 0.989 | 0.567 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 17-22% PEG3350, 0.1 M Bis-Tris pH 6.5, microseeding |
