8R14
Structure of compound 11 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 | 2022-06-16 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.790, 101.230, 103.790 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.470 - 1.336 |
| R-factor | 0.1928 |
| Rwork | 0.190 |
| R-free | 0.23790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.230 |
| 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] | 72.470 | 1.420 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Rpim | 0.028 | 0.518 |
| Number of reflections | 136333 | 6816 |
| <I/σ(I)> | 15.4 | 1.6 |
| Completeness [%] | 96.1 | |
| Redundancy | 6.6 | |
| CC(1/2) | 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 |
