8Y4D
Crystal structure of SARS-Cov-2 main protease in complex with Bofutrelvir
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 | 2024-01-13 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.979191 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 101.340, 104.690, 67.950 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.500 - 1.910 |
R-factor | 0.23173229823 |
Rwork | 0.230 |
R-free | 0.26045 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.154 |
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] | 30.250 | 1.960 |
High resolution limit [Å] | 1.910 | 1.910 |
Rmerge | 0.089 | 0.915 |
Number of reflections | 56328 | 3781 |
<I/σ(I)> | 17.7 | |
Completeness [%] | 99.2 | |
Redundancy | 11 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1M HEPES 7.5, 20% PEG 10000 |