8IHO
Crystal structures of SARS-CoV-2 papain-like protease in complex with covalent inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-11-12 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 118.629, 137.350, 59.571 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.000 - 2.550 |
R-factor | 0.2568 |
Rwork | 0.254 |
R-free | 0.30470 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.659 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1-3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 89.780 | 2.690 |
High resolution limit [Å] | 2.550 | 2.550 |
Rmerge | 0.144 | 1.020 |
Rmeas | 0.151 | |
Rpim | 0.046 | 0.333 |
Total number of observations | 352262 | 46644 |
Number of reflections | 32601 | 4674 |
<I/σ(I)> | 12.9 | 2.4 |
Completeness [%] | 99.9 | |
Redundancy | 10.8 | 10 |
CC(1/2) | 0.997 | 0.721 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M sodium bromide, 20% w/v PEG 3350 |