6XKF
The crystal structure of 3CL MainPro of SARS-CoV-2 with oxidized Cys145 (Sulfenic acid cysteine).
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 | 2020-05-26 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.878, 53.791, 115.261 |
| Unit cell angles | 90.00, 100.97, 90.00 |
Refinement procedure
| Resolution | 37.720 - 1.800 |
| R-factor | 0.1923 |
| Rwork | 0.190 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yb7 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.864 |
| 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] | 38.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.089 | 0.973 |
| Rmeas | 0.110 | 1.210 |
| Rpim | 0.063 | 0.710 |
| Number of reflections | 48010 | 2398 |
| <I/σ(I)> | 19 | |
| Completeness [%] | 96.5 | 97.4 |
| Redundancy | 2.7 | 2.5 |
| CC(1/2) | 1.000 | 0.419 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | 0.15M ammonium sulfate,0.1M Tris,15% PEG4000 |
