7JN2
The crystal structure of Papain-Like Protease of SARS CoV-2 in complex with PLP_Snyder441 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 | 2020-07-14 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 114.760, 114.760, 217.530 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.220 - 1.930 |
| R-factor | 0.1868 |
| Rwork | 0.186 |
| R-free | 0.20880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wrh |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.552 |
| 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] | 50.000 | 50.000 | 1.960 |
| High resolution limit [Å] | 1.930 | 5.240 | 1.930 |
| Rmerge | 0.115 | 0.050 | 2.159 |
| Rmeas | 0.120 | 0.053 | 2.314 |
| Rpim | 0.033 | 0.015 | 0.809 |
| Total number of observations | 683047 | ||
| Number of reflections | 54924 | 2972 | 2629 |
| <I/σ(I)> | 7.1 | ||
| Completeness [%] | 99.8 | 99.9 | 96.9 |
| Redundancy | 12.4 | 12.2 | 7.5 |
| CC(1/2) | 0.998 | 0.544 |
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 |
