8R12
Structure of compound 8 bound to SARS-CoV-2 main protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-11 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.010, 100.340, 104.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.180 - 1.587 |
| R-factor | 0.211 |
| Rwork | 0.209 |
| R-free | 0.23840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.760 | 1.760 |
| High resolution limit [Å] | 1.587 | 1.587 |
| Rpim | 0.494 | |
| Number of reflections | 81101 | 4055 |
| <I/σ(I)> | 0.034 | 1.8 |
| Completeness [%] | 94.8 | |
| Redundancy | 6.6 | |
| CC(1/2) | 0.998 | 0.544 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 10% PEG 4000, 20% glycerol , 0.03 M of each halide (sodium fluoride, sodium bromide, sodium iodide),0.1 M MES/imidazole pH 6.5 |
