8HQH
Crystal structure of SARS-Cov-2 main protease M49I mutant in complex with inhibitor YH-53
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 X 9M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.418, 99.137, 59.668 |
Unit cell angles | 90.00, 108.57, 90.00 |
Refinement procedure
Resolution | 49.590 - 1.580 |
R-factor | 0.212326236891 |
Rwork | 0.212 |
R-free | 0.22677 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.969 |
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] | 49.590 | 1.660 |
High resolution limit [Å] | 1.580 | 1.580 |
Rmerge | 0.047 | 0.604 |
Number of reflections | 84233 | 12269 |
<I/σ(I)> | 18.8 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M HEPES 7.5, 20% PEG 10000 |