7L5D
The crystal structure of SARS-CoV-2 Main Protease in complex with demethylated analog of masitinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-22 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97919 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.436, 81.296, 51.558 |
Unit cell angles | 90.00, 114.41, 90.00 |
Refinement procedure
Resolution | 44.360 - 1.580 |
R-factor | 0.1782 |
Rwork | 0.177 |
R-free | 0.20100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7ju7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.030 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | HKL-3000 |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.500 | 1.610 |
High resolution limit [Å] | 1.580 | 1.580 |
Rmerge | 0.080 | 0.845 |
Rmeas | 0.094 | 1.029 |
Rpim | 0.049 | 0.577 |
Number of reflections | 49652 | 2212 |
<I/σ(I)> | 23.1 | 0.98 |
Completeness [%] | 99.4 | 89.9 |
Redundancy | 3.6 | 2.8 |
CC(1/2) | 0.991 | 0.381 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.2M NACL, 0.1M MES, 20% (W/V) PEG6000 |