8UUF
SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun11941
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-06-23 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.92 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 114.285, 114.285, 219.480 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.080 - 2.840 |
R-factor | 0.2105 |
Rwork | 0.209 |
R-free | 0.23430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.642 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.080 | 2.990 |
High resolution limit [Å] | 2.840 | 2.840 |
Number of reflections | 17605 | 2480 |
<I/σ(I)> | 17.6 | |
Completeness [%] | 99.7 | |
Redundancy | 13.3 | |
CC(1/2) | 0.990 | 0.905 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 277 | 0.2M Zinc acetate, 0.1M Bis Tris, 10% PEG 8000 |