7QT8
Room temperature In-situ SARS-CoV-2 MPRO with bound ABT-957
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 | 2020-07-02 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.245, 54.673, 116.578 |
| Unit cell angles | 90.00, 100.39, 90.00 |
Refinement procedure
| Resolution | 49.370 - 2.010 |
| Rwork | 0.204 |
| R-free | 0.23650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7aeh |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.752 |
| 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] | 49.370 | 2.080 |
| High resolution limit [Å] | 2.010 | 2.010 |
| Rmerge | 0.170 | 1.956 |
| Rmeas | 0.184 | 2.110 |
| Rpim | 0.067 | 0.767 |
| Number of reflections | 37088 | 1277 |
| <I/σ(I)> | 9.9 | |
| Completeness [%] | 95.2 | 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 |
