6XAA
SARS CoV-2 PLpro in complex with ubiquitin propargylamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-02 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 64.988, 144.413, 49.597 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.300 - 2.700 |
R-factor | 0.2146 |
Rwork | 0.210 |
R-free | 0.25990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB entries 6WRH & 5OHK |
RMSD bond length | 0.002 |
RMSD bond angle | 0.663 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.300 | 2.830 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.152 | 1.054 |
Number of reflections | 13062 | 1724 |
<I/σ(I)> | 6.8 | |
Completeness [%] | 98.1 | 98.9 |
Redundancy | 4.6 | 4.7 |
CC(1/2) | 0.991 | 0.508 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 30% PEG4000, 0.2 M sodium acetate, 0.1 M Tris chloride, pH 8.5 |