7TIU
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB46
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-07-22 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.230, 81.014, 54.507 |
| Unit cell angles | 90.00, 116.44, 90.00 |
Refinement procedure
| Resolution | 48.810 - 1.650 |
| R-factor | 0.1708 |
| Rwork | 0.168 |
| R-free | 0.19570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jsu |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.810 | 1.580 |
| High resolution limit [Å] | 1.560 | 1.560 |
| Rmerge | 0.043 | 1.156 |
| Number of reflections | 53155 | 2231 |
| <I/σ(I)> | 17.6 | |
| Completeness [%] | 98.2 | 83.2 |
| Redundancy | 6.7 | 4.8 |
| CC(1/2) | 0.999 | 0.741 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5 | 277 | 0.1 M potassium thiocyanate, 0.1 M sodium acetate, pH 5, and 20% (w/v) PEG 8000 |
