7DK1
Crystal structure of Zinc bound SARS-CoV-2 main protease
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 11.2C |
Synchrotron site | ELETTRA |
Beamline | 11.2C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.999 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.620, 102.200, 102.350 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.320 - 1.902 |
R-factor | 0.1906 |
Rwork | 0.190 |
R-free | 0.20940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
RMSD bond length | 0.009 |
RMSD bond angle | 0.980 |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.3 (19-MAR-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.320 | 1.935 |
High resolution limit [Å] | 1.900 | 1.902 |
Rmerge | 0.087 | |
Number of reflections | 56431 | 35945 |
<I/σ(I)> | 2.69 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 12.8 | |
CC(1/2) | 0.999 | 0.831 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | Bis-Tris (0.1 M), PEG 3350 (20%), DMSO (5%) |