8IGO
Crystal structure of apo SARS-CoV-2 main protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-08-17 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97849 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.393, 82.488, 51.421 |
| Unit cell angles | 90.00, 115.52, 90.00 |
Refinement procedure
| Resolution | 30.070 - 2.000 |
| R-factor | 0.2081 |
| Rwork | 0.206 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.865 |
| Data reduction software | XDS (BUILT 20220220) |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.20.1-4487-000) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.460 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.031 | 0.327 |
| Number of reflections | 23876 | 1817 |
| <I/σ(I)> | 31.6 | |
| Completeness [%] | 96.2 | |
| Redundancy | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350. Protein concentration 10mg/ml |
