8P86
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM MG-132, from an "old" crystal.
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 | 2021-01-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.366, 99.351, 102.801 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.390 - 1.850 |
R-factor | 0.1743 |
Rwork | 0.173 |
R-free | 0.19690 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.143 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 102.800 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.080 | |
Number of reflections | 60427 | 3669 |
<I/σ(I)> | 12.6 | |
Completeness [%] | 99.9 | |
Redundancy | 6.3 | |
CC(1/2) | 0.998 | 0.594 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.06 M Magnesium chloride hexahydrate, 0.06 M Calcium chloride dihydrate, 0.1 M Hepes/MOPS pH 7.5, 20% v/v PEG 500 MME, 10% w/v PEG 20000 |