7XRS
Crystal structure of SARS-Cov-2 main protease 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 | 2022-03-12 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.559, 99.438, 59.666 |
Unit cell angles | 90.00, 107.92, 90.00 |
Refinement procedure
Resolution | 52.860 - 1.930 |
R-factor | 0.201372523412 |
Rwork | 0.200 |
R-free | 0.24307 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7c2q |
RMSD bond length | 0.007 |
RMSD bond angle | 0.952 |
Data reduction software | autoPROC |
Data scaling software | autoPROC |
Phasing software | PHENIX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 52.860 | 2.030 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.057 | 0.494 |
Number of reflections | 46180 | 6307 |
<I/σ(I)> | 8.1 | |
Completeness [%] | 98.9 | |
Redundancy | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M HEPES 7.5, 20% PEG 10000 |