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 |