8J3A
Crystal structure of SARS-Cov-2 main protease Y54C 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 | 54.872, 99.926, 58.712 |
Unit cell angles | 90.00, 106.94, 90.00 |
Refinement procedure
Resolution | 37.330 - 1.910 |
R-factor | 0.202020004491 |
Rwork | 0.200 |
R-free | 0.23536 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.902 |
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] | 48.960 | 2.020 |
High resolution limit [Å] | 1.910 | 1.910 |
Rmerge | 0.062 | 0.488 |
Number of reflections | 46688 | 6812 |
<I/σ(I)> | 14.4 | |
Completeness [%] | 99.8 | |
Redundancy | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2M Na2SO4, 20%PEG3350 |