8R11
Structure of compound 7 bound to SARS-CoV-2 main protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-08-20 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.088, 102.043, 104.658 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.020 - 1.310 |
| R-factor | 0.1695 |
| Rwork | 0.168 |
| R-free | 0.19290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.160 |
| 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] | 51.000 | 1.405 |
| High resolution limit [Å] | 1.310 | 1.310 |
| Rpim | 0.031 | 0.538 |
| Number of reflections | 34443 | 7149 |
| <I/σ(I)> | 7.6 | |
| Completeness [%] | 81.8 | 52.1 |
| Redundancy | 5.4 | |
| CC(1/2) | 0.999 | 0.502 |
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 |
