7TVS
The Crystal Structure of SARS-CoV-2 Omicron Mpro (P132H) in complex with demethylated analog of masitinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-04 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97936 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.080, 80.888, 51.912 |
| Unit cell angles | 90.00, 114.33, 90.00 |
Refinement procedure
| Resolution | 43.411 - 1.886 |
| R-factor | 0.191088826376 |
| Rwork | 0.189 |
| R-free | 0.22493 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB: 7L5D |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.764 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.500 | 1.930 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.098 | 0.883 |
| Rmeas | 0.118 | 1.112 |
| Rpim | 0.065 | 0.666 |
| Number of reflections | 28752 | 1343 |
| <I/σ(I)> | 17.6 | |
| Completeness [%] | 98.3 | 91.5 |
| Redundancy | 3.1 | 2.3 |
| CC(1/2) | 0.984 | 0.400 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 286 | 0.1 M HEPES: NaOH, 20 % (w/v) PEG 10000 |
