8WTI
Crystal structure of the SARS-CoV-2 main protease in complex with 20j
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.570, 106.370, 54.430 |
| Unit cell angles | 90.00, 103.03, 90.00 |
Refinement procedure
| Resolution | 32.010 - 1.500 |
| R-factor | 0.1734 |
| Rwork | 0.172 |
| R-free | 0.20050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7c7p |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.173 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.010 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.067 | 0.819 |
| Rmeas | 0.073 | 0.897 |
| Rpim | 0.029 | 0.362 |
| Number of reflections | 85851 | 4247 |
| <I/σ(I)> | 13.7 | 2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.4 | 6 |
| CC(1/2) | 0.999 | 0.787 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 0.2 M Ammonium sulfate, 0.1 M Bis-Tris pH 6.5, 25% PEG3350 |
