7KRX
The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, 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 | 2020-06-29 |
Detector | DECTRIS PILATUS3 X 6M |
Wavelength(s) | 0.9792 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 114.333, 114.333, 219.573 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.850 - 2.720 |
R-factor | 0.2119 |
Rwork | 0.210 |
R-free | 0.24900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wrh |
RMSD bond length | 0.010 |
RMSD bond angle | 1.881 |
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] | 49.850 | 49.850 | 2.770 |
High resolution limit [Å] | 2.720 | 7.380 | 2.720 |
Rmerge | 0.173 | 0.099 | 1.844 |
Rmeas | 0.181 | 0.104 | 1.945 |
Rpim | 0.052 | 0.031 | 0.600 |
Number of reflections | 20038 | 1115 | 960 |
<I/σ(I)> | 6.3 | 0.91 | |
Completeness [%] | 100.0 | 99.7 | 99.6 |
Redundancy | 12.4 | 11.7 | 10 |
CC(1/2) | 1.000 | 0.993 | 0.543 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 0.1 M MES buffer pH 6.0, 0.2 M zinc acetate, 10% PEG 8000, 4 mM PLP_Snyder441 |