8YKK
Crystal structure of SARS main protease in complex with X77
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-30 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.440, 84.872, 54.310 |
| Unit cell angles | 90.00, 105.55, 90.00 |
Refinement procedure
| Resolution | 37.820 - 2.300 |
| R-factor | 0.214479341917 |
| Rwork | 0.213 |
| R-free | 0.24803 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.914 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.820 | 2.430 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.195 | 1.060 |
| Number of reflections | 20609 | 3022 |
| <I/σ(I)> | 6.6 | |
| Completeness [%] | 99.8 | |
| Redundancy | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Hepes pH7.5, 10% PEG8000, 8% Ethylene glycol |
