7KOJ
The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder494 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 | 2020-06-29 |
Detector | DECTRIS PILATUS3 X 6M |
Wavelength(s) | 0.9792 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 113.353, 113.353, 220.106 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.410 - 2.020 |
R-factor | 0.1841 |
Rwork | 0.183 |
R-free | 0.20270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wrh |
RMSD bond length | 0.009 |
RMSD bond angle | 1.651 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | HKL-3000 |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.410 | 45.410 | 2.050 |
High resolution limit [Å] | 2.020 | 5.480 | 2.020 |
Rmerge | 0.131 | 0.055 | 1.741 |
Rmeas | 0.134 | 0.057 | 1.809 |
Rpim | 0.029 | 0.013 | 0.476 |
Number of reflections | 46835 | 2546 | 2298 |
<I/σ(I)> | 6.1 | 1 | |
Completeness [%] | 99.9 | 99.9 | 98.5 |
Redundancy | 20 | 20.7 | 13 |
CC(1/2) | 1.000 | 0.999 | 0.561 |
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_Snyder494 |