8UOB
SARS-CoV-2 Papain-like protease (PLpro) with Inhibitor Jun12682
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X17B1 |
Synchrotron site | NSLS |
Beamline | X17B1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-09-17 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.92 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 115.825, 115.825, 219.317 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.740 - 2.520 |
R-factor | 0.2083 |
Rwork | 0.206 |
R-free | 0.24450 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.446 |
Data reduction software | autoPROC |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.740 | 2.610 |
High resolution limit [Å] | 2.520 | 2.520 |
Rmerge | 0.304 | |
Rmeas | 0.315 | |
Number of reflections | 25626 | 2834 |
<I/σ(I)> | 7.61 | |
Completeness [%] | 100.0 | |
Redundancy | 15.2 | |
CC(1/2) | 0.995 | 0.400 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 277 | Zinc Acetate, PEG 8000, Bis-Tris 6.3 |