8DMD
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound ZZ4461624291
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-04-30 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.475, 54.671, 114.645 |
| Unit cell angles | 90.00, 101.38, 90.00 |
Refinement procedure
| Resolution | 22.290 - 2.000 |
| R-factor | 0.2112 |
| Rwork | 0.210 |
| R-free | 0.24020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.001 |
| RMSD bond angle | 0.423 |
| 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] | 45.480 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.070 | 0.581 |
| Rpim | 0.039 | 0.330 |
| Number of reflections | 18551 | 1834 |
| <I/σ(I)> | 14.02 | 1.55 |
| Completeness [%] | 99.8 | 58.8 |
| Redundancy | 4.3 | 4.1 |
| CC(1/2) | 0.911 | 0.588 |
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 |
