7TZJ
SARS CoV-2 PLpro in complex with inhibitor 3k
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 | 2020-09-17 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 72.951, 90.632, 99.766 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.490 - 2.660 |
R-factor | 0.2037 |
Rwork | 0.201 |
R-free | 0.25740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wrh |
RMSD bond length | 0.004 |
RMSD bond angle | 0.691 |
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] | 38.490 | 2.758 |
High resolution limit [Å] | 2.660 | 2.663 |
Rmerge | 0.062 | 0.608 |
Rmeas | 0.087 | 0.859 |
Rpim | 0.062 | |
Number of reflections | 19532 | 1917 |
<I/σ(I)> | 7.01 | 0.88 |
Completeness [%] | 99.8 | 98.91 |
Redundancy | 2 | 2 |
CC(1/2) | 0.997 | 0.550 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.46 | 281 | 0.117 M Zinc acetate 21.6% PEG 8000 0.1 M bis-tris chloride (pH 5.46) |