7SDR
Papain-Like Protease of SARS CoV-2 in Complex with Jun9-72-2 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 | 2021-09-18 |
Detector | DECTRIS PILATUS3 X 6M |
Wavelength(s) | 0.9792 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 99.074, 112.605, 127.677 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.490 - 2.720 |
R-factor | 0.175 |
Rwork | 0.173 |
R-free | 0.21220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wrh |
RMSD bond length | 0.009 |
RMSD bond angle | 1.535 |
Data reduction software | HKL-3000 |
Data scaling software | SCALEPACK |
Phasing software | HKL-3000 |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.490 | 48.490 | 2.770 |
High resolution limit [Å] | 2.720 | 7.380 | 2.720 |
Rmerge | 0.140 | 0.043 | 1.092 |
Rmeas | 0.156 | 0.048 | 1.235 |
Rpim | 0.067 | 0.021 | 0.567 |
Number of reflections | 38818 | 2113 | 1911 |
<I/σ(I)> | 5.8 | 1.34 | |
Completeness [%] | 99.8 | 99.5 | 99.8 |
Redundancy | 5.2 | 4.9 | 4.6 |
CC(1/2) | 0.998 | 0.453 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2 M sodium citrate, 20% PEG 3350 |