7JIT
The crystal structure of Papain-Like Protease of SARS CoV-2 , C111S mutant, in complex with PLP_Snyder495 inhibitor
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 | 2020-06-17 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 113.913, 113.913, 219.328 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.670 - 1.950 |
| R-factor | 0.1757 |
| Rwork | 0.175 |
| R-free | 0.19020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wzu |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.677 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.670 | 49.670 | 1.980 |
| High resolution limit [Å] | 1.950 | 5.290 | 1.950 |
| Rmerge | 0.097 | 0.049 | 1.229 |
| Rmeas | 0.100 | 0.051 | 1.296 |
| Rpim | 0.024 | 0.012 | 0.391 |
| Number of reflections | 52219 | 2846 | 2368 |
| <I/σ(I)> | 5.9 | 1.08 | |
| Completeness [%] | 99.5 | 99.9 | 91.6 |
| Redundancy | 16.6 | 16.3 | 9.5 |
| CC(1/2) | 0.999 | 0.559 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 0.1 M MES buffer, 0.2 M zinc acetate, 10% PEG 8000, 4 mM PLP_Snyder495 |
