7C2Q
The crystal structure of COVID-19 main protease in the apo state
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-05-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.950, 102.660, 103.540 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.900 - 1.930 |
| R-factor | 0.227623698969 |
| Rwork | 0.226 |
| R-free | 0.26502 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.872 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.901 | 1.954 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.118 | |
| Number of reflections | 716573 | 4020 |
| <I/σ(I)> | 15.4 | |
| Completeness [%] | 99.9 | |
| Redundancy | 13 | |
| CC(1/2) | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7.5 | 293 | 0.1M HEPES pH 7.5, 4% PEG 8000 |
