7JFQ
The crystal structure of 3CL MainPro of SARS-CoV-2 with de-oxidized C145
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 | 2020-06-18 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 44.376, 63.461, 107.247 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.000 - 1.550 |
| R-factor | 0.1706 |
| Rwork | 0.169 |
| R-free | 0.19810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xkh |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.016 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.000 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.099 | 0.980 |
| Rmeas | 0.110 | 1.109 |
| Rpim | 0.047 | 0.508 |
| Number of reflections | 44313 | 2189 |
| <I/σ(I)> | 21.8 | 2.1 |
| Completeness [%] | 99.2 | 98.7 |
| Redundancy | 5.2 | 4.4 |
| CC(1/2) | 0.993 | 0.589 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | 0.1 M TRIS pH 8.5 and 15% (w/v) PEG 6000 |
