8GZB
SARS-CoV-2 3CLpro
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17B1 |
| Synchrotron site | SSRF |
| Beamline | BL17B1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-19 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.97740 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.110, 54.070, 44.490 |
| Unit cell angles | 90.00, 102.16, 90.00 |
Refinement procedure
| Resolution | 43.490 - 2.700 |
| R-factor | 0.2103 |
| Rwork | 0.208 |
| R-free | 0.25640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7wo3 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.767 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.660 | 2.830 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.166 | 0.820 |
| Number of reflections | 7404 | 974 |
| <I/σ(I)> | 8.4 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 25% PEG 3350, 0.2M ammonium sulfate, 0.1M HEPES pH 7.5 |
