7VIC
The crystal structure of SARS-CoV-2 3C-like protease in complex with a traditional Chinese Medicine Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION NOVA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-04-29 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.5406 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 52.178, 81.411, 91.218 |
| Unit cell angles | 90.00, 96.14, 90.00 |
Refinement procedure
| Resolution | 24.499 - 2.100 |
| Rwork | 0.216 |
| R-free | 0.24220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.220 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.499 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.129 | |
| Number of reflections | 22123 | 2204 |
| <I/σ(I)> | 10.5 | |
| Completeness [%] | 99.7 | |
| Redundancy | 4.4 | |
| CC(1/2) | 0.991 | 0.814 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 100 mM MES, pH6, 12% PEG 6000, 0.5% DMSO |
