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 |
