8HZR
Crystal structure of SARS-Cov-2 main protease S46F mutant in complex with PF07321332
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 | 2023-01-02 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.028, 102.316, 103.299 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.100 - 1.920 |
R-factor | 0.209573701802 |
Rwork | 0.208 |
R-free | 0.24237 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.031 |
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] | 46.100 | 2.020 |
High resolution limit [Å] | 1.920 | 1.920 |
Rmerge | 0.064 | 0.654 |
Number of reflections | 53681 | 7891 |
<I/σ(I)> | 22.8 | |
Completeness [%] | 95.8 | |
Redundancy | 11 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 21% PEG3350, 0.1M Na2SO4 |