12WB
The structure of the C117D variant of the COVID-2 main protease in complex with GC-376
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE 7B2 |
| Synchrotron site | CHESS |
| Beamline | 7B2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-03-08 |
| Detector | DECTRIS EIGER2 S 16M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.187, 55.716, 107.650 |
| Unit cell angles | 90.00, 100.90, 90.00 |
Refinement procedure
| Resolution | 105.710 - 2.250 |
| R-factor | 0.1872 |
| Rwork | 0.185 |
| R-free | 0.22920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.952 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 105.710 | 2.290 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.137 | 1.198 |
| Rmeas | 0.148 | 1.304 |
| Rpim | 0.056 | 0.507 |
| Total number of observations | 181286 | 8345 |
| Number of reflections | 26022 | 1268 |
| <I/σ(I)> | 9.1 | 1.2 |
| Completeness [%] | 98.9 | |
| Redundancy | 7 | 6.6 |
| CC(1/2) | 0.995 | 0.572 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M Bis-Tris (pH 6.5) and 12-20% (w/v) PEG 3350 |
