8HOL
Crystal Structure of SARS-CoV-2 Omicron Main Protease (Mpro)
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 | 2022-03-10 |
Detector | DECTRIS EIGER X 1M |
Wavelength(s) | 0.979183 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.702, 81.615, 51.720 |
Unit cell angles | 90.00, 114.81, 90.00 |
Refinement procedure
Resolution | 42.290 - 1.820 |
R-factor | 0.1797 |
Rwork | 0.178 |
R-free | 0.21330 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.984 |
Data reduction software | AutoProcess |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (v1.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.290 | 42.290 | 1.930 |
High resolution limit [Å] | 1.820 | 5.420 | 1.820 |
Rmerge | 0.079 | 0.049 | 0.796 |
Rmeas | 0.085 | 0.053 | 0.908 |
Number of reflections | 32849 | 1292 | 4976 |
<I/σ(I)> | 13.43 | ||
Completeness [%] | 98.5 | ||
Redundancy | 3.8 | ||
CC(1/2) | 0.998 | 0.998 | 0.812 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 293 | 0.1 M Tris pH 7.0, 16% v/v ethylene glycol, 8% w/v PEG 8,000 |