8HVL
Crystal structure of SARS-Cov-2 main protease M49I 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 | 2022-09-03 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.080, 98.650, 59.101 |
Unit cell angles | 90.00, 108.31, 90.00 |
Refinement procedure
Resolution | 49.310 - 1.450 |
R-factor | 0.205301642143 |
Rwork | 0.204 |
R-free | 0.23024 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.422 |
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] | 49.330 | 1.530 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.037 | 0.414 |
Number of reflections | 104114 | 14836 |
<I/σ(I)> | 20.4 | |
Completeness [%] | 98.3 | |
Redundancy | 5.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.12M-0.21M Na2SO4, 20%-24% PEG3350 |