8UVM
SARS-CoV-2 papain-like protease (PLpro) complex with covalent inhibitor Jun11313
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-07-29 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.033 |
Spacegroup name | P 3 2 1 |
Unit cell lengths | 190.997, 190.997, 112.926 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.900 - 2.850 |
R-factor | 0.1801 |
Rwork | 0.178 |
R-free | 0.20360 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.379 |
Data reduction software | HKL-2000 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.000 | 2.900 |
High resolution limit [Å] | 2.850 | 2.850 |
Rmerge | 0.187 | 0.944 |
Rmeas | 0.193 | 0.998 |
Rpim | 0.043 | 0.309 |
Number of reflections | 55567 | 2673 |
<I/σ(I)> | 10.67 | 0.8 |
Completeness [%] | 99.8 | 96.7 |
Redundancy | 18.9 | 8.9 |
CC(1/2) | 0.996 | 0.472 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 277 | 2.5M Ammonium Sulfate, 0.1M Sodium citrate dibasic trihydrate pH 6.7 |