8J3B
Crystal structure of SARS-Cov-2 main protease S46F mutant 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 | 55.385, 98.943, 59.388 |
| Unit cell angles | 90.00, 108.34, 90.00 |
Refinement procedure
| Resolution | 36.030 - 1.640 |
| R-factor | 0.208057776099 |
| Rwork | 0.207 |
| R-free | 0.23033 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.881 |
| 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] | 52.570 | 1.720 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.044 | 0.234 |
| Number of reflections | 70413 | 8457 |
| <I/σ(I)> | 19 | |
| Completeness [%] | 94.2 | |
| Redundancy | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.12~0.21M PEG3350,20%~24%Na2SO4 |
