9JGY
Crystal structure of SARS-Cov-2 main protease E166R mutant in complex with Ibuzatrelvir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-22 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.380, 54.330, 45.296 |
| Unit cell angles | 90.00, 100.72, 90.00 |
Refinement procedure
| Resolution | 55.210 - 1.920 |
| R-factor | 0.199667615091 |
| Rwork | 0.197 |
| R-free | 0.24450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8ykj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.924 |
| 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] | 55.210 | 1.970 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.106 | 0.557 |
| Number of reflections | 20486 | 1414 |
| <I/σ(I)> | 9.5 | |
| Completeness [%] | 99.3 | |
| Redundancy | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.12~0.21M PEG3350,20%~24%Na2SO4 |
