8UH5
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272
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 | 2022-05-26 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.003, 53.078, 45.783 |
| Unit cell angles | 90.00, 102.17, 90.00 |
Refinement procedure
| Resolution | 55.720 - 1.740 |
| R-factor | 0.19602 |
| Rwork | 0.194 |
| R-free | 0.23299 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.144 |
| Data reduction software | DIALS |
| Data scaling software | CrystalClear |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.720 | 1.770 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Number of reflections | 27421 | 1332 |
| <I/σ(I)> | 11.9 | |
| Completeness [%] | 99.8 | |
| Redundancy | 8.6 | |
| CC(1/2) | 0.999 | 0.318 |
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 |
