8DL9
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z199538122
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2021-04-29 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.215, 54.547, 113.946 |
| Unit cell angles | 90.00, 101.18, 90.00 |
Refinement procedure
| Resolution | 27.950 - 1.900 |
| R-factor | 0.1832 |
| Rwork | 0.181 |
| R-free | 0.22040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wqf |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.845 |
| 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] | 45.210 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.065 | 0.555 |
| Rpim | 0.555 | 0.319 |
| Number of reflections | 21344 | 2089 |
| <I/σ(I)> | 15.17 | 1.52 |
| Completeness [%] | 99.9 | 85.8 |
| Redundancy | 4.4 | 3.9 |
| CC(1/2) | 0.995 | 0.582 |
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 |
