8G62
Papain-Like Protease of SARS CoV-2 in complex with remodilin NCGC 390004
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 | 2021-01-29 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 170.020, 170.020, 97.588 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.060 - 2.170 |
| R-factor | 0.18134 |
| Rwork | 0.180 |
| R-free | 0.21445 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.610 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.060 | 2.210 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Rmerge | 0.143 | 1.979 |
| Number of reflections | 75825 | 3718 |
| <I/σ(I)> | 7.1 | 1.27 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.7 | 11.9 |
| CC(1/2) | 1.000 | 0.507 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1 M Bis_tris propane, pH 7.0, 2.8 M sodium acetate, 0.1 M glycine, 4 mM ligand |
