7QCJ
Structure of SARS-CoV-2 Papain-like Protease bound to N-(2,4-dihydroxybenzylidene)-thiosemicarbazone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 83.487, 83.487, 134.472 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.240 - 1.840 |
R-factor | 0.1772 |
Rwork | 0.176 |
R-free | 0.19760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7nfv |
RMSD bond length | 0.018 |
RMSD bond angle | 1.281 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHASER |
Refinement software | PHENIX (1.18-3855_9999) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.240 | 1.906 |
High resolution limit [Å] | 1.840 | 1.840 |
Number of reflections | 47768 | 4711 |
<I/σ(I)> | 10.95 | |
Completeness [%] | 100.0 | |
Redundancy | 10.6 | |
CC(1/2) | 0.998 | 0.667 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M Tris-HCl pH 8.0, 10% glycerol, 0.8 M sodium dihydrogenphosphate, 1.2 M potassium hydrogenphosphate |