7YGQ
Crystal structure of SARS 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 EIGER X 9M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 |
Unit cell lengths | 55.056, 60.592, 68.303 |
Unit cell angles | 91.20, 102.72, 108.43 |
Refinement procedure
Resolution | 31.400 - 2.040 |
R-factor | 0.206582026539 |
Rwork | 0.205 |
R-free | 0.23496 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7dqz |
RMSD bond length | 0.007 |
RMSD bond angle | 1.034 |
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] | 31.400 | 2.150 |
High resolution limit [Å] | 2.040 | 2.040 |
Rmerge | 0.028 | 0.316 |
Number of reflections | 50175 | 7358 |
<I/σ(I)> | 9.3 | |
Completeness [%] | 96.4 | |
Redundancy | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M Hepes pH7.5, 10% PEG8000, 8% Ethylene glycol |