7TIX
Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB56
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 | 96.729, 81.462, 54.566 |
| Unit cell angles | 90.00, 116.62, 90.00 |
Refinement procedure
| Resolution | 45.070 - 2.000 |
| R-factor | 0.1763 |
| Rwork | 0.172 |
| R-free | 0.21490 |
| 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] | 59.300 | 1.960 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.145 | 1.329 |
| Number of reflections | 28601 | 1573 |
| <I/σ(I)> | 10.6 | 1 |
| Completeness [%] | 98.1 | 80.4 |
| Redundancy | 6.9 | 5.4 |
| CC(1/2) | 0.997 | 0.610 |
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 |
