7E19
Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor SH-5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 95 |
| Detector technology | PIXEL |
| Collection date | 2020-11-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.111, 63.286, 106.697 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.550 - 2.150 |
| R-factor | 0.1934 |
| Rwork | 0.191 |
| R-free | 0.23460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2f |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.956 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.550 | 2.270 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.231 | 0.971 |
| Number of reflections | 17272 | 2559 |
| <I/σ(I)> | 12.63 | 3.47 |
| Completeness [%] | 100.0 | |
| Redundancy | 13.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 17.5% PEG4000 0.1M sodium acetate pH 4.6 0.2 M ammonium acetate |
