8HQG
Crystal structure of SARS-Cov-2 main protease K90R 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 | 55.127, 99.033, 59.320 |
Unit cell angles | 90.00, 108.05, 90.00 |
Refinement procedure
Resolution | 49.010 - 1.880 |
R-factor | 0.21820766908 |
Rwork | 0.216 |
R-free | 0.26383 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.935 |
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] | 52.410 | 1.980 |
High resolution limit [Å] | 1.880 | 1.880 |
Rpim | 0.031 | 0.275 |
Number of reflections | 45864 | 6004 |
<I/σ(I)> | 14.3 | |
Completeness [%] | 93.0 | |
Redundancy | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M HEPES 7.5, 20% PEG 10000 |