8DOX
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL24XU |
| Synchrotron site | SPring-8 |
| Beamline | BL24XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-01 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.333, 52.913, 45.604 |
| Unit cell angles | 90.00, 103.74, 90.00 |
Refinement procedure
| Resolution | 56.020 - 1.460 |
| R-factor | 0.20088 |
| Rwork | 0.199 |
| R-free | 0.22893 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jkv |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.644 |
| Data reduction software | xia2 |
| Data scaling software | DIALS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.020 | 1.490 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Rmerge | 0.178 | 9.082 |
| Number of reflections | 46005 | 4539 |
| <I/σ(I)> | 8.68 | |
| Completeness [%] | 99.1 | |
| Redundancy | 8.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M MES, pH 5.8, 15% PEG6000, 3% DMSO |
