8J35
Crystal structure of SARS-Cov-2 main protease G15S 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 | 55.569, 99.023, 59.538 |
Unit cell angles | 90.00, 108.49, 90.00 |
Refinement procedure
Resolution | 52.700 - 1.790 |
R-factor | 0.199261931694 |
Rwork | 0.198 |
R-free | 0.22833 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.862 |
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] | 56.460 | 1.890 |
High resolution limit [Å] | 1.790 | 1.790 |
Rmerge | 0.052 | 0.686 |
Number of reflections | 49430 | 6844 |
<I/σ(I)> | 19.4 | |
Completeness [%] | 86.0 | |
Redundancy | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20~24%PEG3350,0.12~0.21M sodium sulfate |