8HUR
Crystal structure of SARS-Cov-2 main protease in complex with S217622
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 | 2022-08-23 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.720, 98.965, 59.359 |
| Unit cell angles | 90.00, 108.48, 90.00 |
Refinement procedure
| Resolution | 33.580 - 1.640 |
| R-factor | 0.201952679611 |
| Rwork | 0.201 |
| R-free | 0.22613 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.833 |
| 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] | 33.580 | 1.730 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.028 | 0.779 |
| Number of reflections | 69635 | 10850 |
| <I/σ(I)> | 19.2 | |
| Completeness [%] | 93.2 | |
| Redundancy | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M HEPES pH 7.5, 20% w/v Polyethylene glycol 10,000 |
