7NG3
Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1.
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 | 2021-02-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | P 1 |
Unit cell lengths | 47.282, 54.918, 59.503 |
Unit cell angles | 114.65, 99.95, 90.54 |
Refinement procedure
Resolution | 49.710 - 1.800 |
R-factor | 0.1805 |
Rwork | 0.179 |
R-free | 0.21470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7BBE |
RMSD bond length | 0.011 |
RMSD bond angle | 0.944 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.050 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.071 | |
Number of reflections | 47488 | 2756 |
<I/σ(I)> | 10.4 | |
Completeness [%] | 96.6 | |
Redundancy | 3.4 | |
CC(1/2) | 0.998 | 0.566 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.05M Magnesium chloride hexahydrate , 0.1M MES pH 6.5, 5 % w/vPEG 4000, 10% v/v 2-Propanol |