6XA9
SARS CoV-2 PLpro in complex with ISG15 C-terminal domain 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 | 2020-05-27 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 124.172, 124.172, 238.169 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.280 - 2.900 |
R-factor | 0.2011 |
Rwork | 0.200 |
R-free | 0.23050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB entries 6WRH & 6FFA |
RMSD bond length | 0.006 |
RMSD bond angle | 0.939 |
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] | 49.280 | 3.010 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.163 | 2.876 |
Number of reflections | 42170 | 4344 |
<I/σ(I)> | 10.5 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 13.7 | 14.2 |
CC(1/2) | 0.998 | 0.496 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.2 M lithium sulfate, 25% PEG3350, 0.1 M Bis-Tris chloride, pH 6.5 |