7QT5
Room temperature In-situ SARS-CoV-2 MPRO with bound Z31792168
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 298 |
| Detector technology | PIXEL |
| Collection date | 2020-05-19 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.773, 54.595, 45.313 |
| Unit cell angles | 90.00, 101.48, 90.00 |
Refinement procedure
| Resolution | 44.420 - 2.260 |
| Rwork | 0.168 |
| R-free | 0.23130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7aeh |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.691 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.420 | 2.340 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Rmerge | 1.700 | 1.956 |
| Rmeas | 0.184 | 2.110 |
| Rpim | 0.067 | 0.767 |
| Number of reflections | 12834 | 1277 |
| <I/σ(I)> | 9.9 | |
| Completeness [%] | 98.6 | 99.6 |
| Redundancy | 7 | 7 |
| CC(1/2) | 0.994 | 0.425 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 293 | 11% (v/v) PEG 4K, 5% (v/v) DMSO, 0.1 M MES pH 6.5 |
