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 |