8R16
Structure of compound 12 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 | 2022-10-15 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.010, 101.830, 105.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.030 - 1.300 |
| R-factor | 0.182 |
| Rwork | 0.181 |
| R-free | 0.20650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.200 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.030 | 1.330 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmeas | 0.111 | 2.857 |
| Number of reflections | 84715 | 13124 |
| <I/σ(I)> | 10.3 | 1.1 |
| Completeness [%] | 99.8 | |
| Redundancy | 3.4 | |
| CC(1/2) | 0.999 | 0.365 |
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 |
