8YKN
Crystal structure of SARS-Cov-2 main protease K90R mutant 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 | 114.172, 54.387, 45.470 |
| Unit cell angles | 90.00, 100.87, 90.00 |
Refinement procedure
| Resolution | 34.430 - 1.770 |
| R-factor | 0.206721528765 |
| Rwork | 0.205 |
| R-free | 0.23446 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.000 |
| 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] | 34.430 | 1.820 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.121 | 0.927 |
| Number of reflections | 26667 | 1842 |
| <I/σ(I)> | 7.2 | |
| Completeness [%] | 99.3 | |
| Redundancy | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.12~0.21M PEG3350,20%~24%Na2SO4 |
