7TVX
The Crystal Structure of SARS-CoV-2 Omicron Mpro (P132H) in complex with 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 | 96.934, 81.358, 51.996 |
| Unit cell angles | 90.00, 114.43, 90.00 |
Refinement procedure
| Resolution | 43.530 - 2.094 |
| R-factor | 0.179929871523 |
| Rwork | 0.178 |
| R-free | 0.21176 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ju7 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.842 |
| 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] | 43.530 | 2.140 |
| High resolution limit [Å] | 2.094 | 2.100 |
| Rmerge | 0.085 | 0.652 |
| Rmeas | 0.106 | 0.830 |
| Rpim | 0.062 | 0.508 |
| Number of reflections | 20545 | 980 |
| <I/σ(I)> | 15.6 | 1.1 |
| Completeness [%] | 95.8 | 91.1 |
| Redundancy | 2.6 | 2.2 |
| CC(1/2) | 0.991 | 0.518 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 286 | 0.1 M Ammonium Acetate, 0.1 M Bis-Tris: HCl, 10 % (w/v) PEG 8000 |
