8DOY
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-08-04 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.046, 98.942, 57.724 |
| Unit cell angles | 90.00, 106.28, 90.00 |
Refinement procedure
| Resolution | 55.470 - 1.590 |
| R-factor | 0.19955 |
| Rwork | 0.197 |
| R-free | 0.24566 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jkv |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.561 |
| Data reduction software | DIALS |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.940 | 1.648 |
| High resolution limit [Å] | 1.590 | 1.591 |
| Rmeas | 0.222 | |
| Number of reflections | 76634 | 7498 |
| <I/σ(I)> | 5.59 | |
| Completeness [%] | 91.0 | |
| Redundancy | 8.3 | |
| CC(1/2) | 0.762 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1 M MES pH 6.0, 15% polyethyene glycol (PEG) 6000 and 3% DMSO |
