8FIW
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10221
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-11-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.160, 53.355, 114.462 |
| Unit cell angles | 90.00, 100.67, 90.00 |
Refinement procedure
| Resolution | 48.250 - 2.540 |
| R-factor | 0.22029 |
| Rwork | 0.218 |
| R-free | 0.26267 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.430 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
| High resolution limit [Å] | 2.550 | 6.920 | 2.550 |
| Rmerge | 0.962 | 0.067 | 0.640 |
| Total number of observations | 69933 | ||
| Number of reflections | 32064 | 1675 | 1608 |
| <I/σ(I)> | 6.7 | ||
| Completeness [%] | 92.8 | 96.5 | 94 |
| Redundancy | 2.2 | 2.2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 25% PEG 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5 |
