8J32
Crystal structure of SARS-Cov-2 main protease in complex with PF00835231
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 | 2022-09-03 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.167, 98.878, 58.807 |
| Unit cell angles | 90.00, 108.00, 90.00 |
Refinement procedure
| Resolution | 46.010 - 2.210 |
| R-factor | 0.206838900954 |
| Rwork | 0.204 |
| R-free | 0.25417 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.973 |
| 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] | 52.470 | 2.330 |
| High resolution limit [Å] | 2.200 | 2.210 |
| Rmerge | 0.113 | 0.623 |
| Number of reflections | 28537 | 3377 |
| <I/σ(I)> | 8.7 | |
| Completeness [%] | 94.4 | |
| Redundancy | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M HEPES 7.5, 20% PEG 10000 |
