7ALI
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup P2(1)).
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 | 2020-09-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.776, 53.698, 114.550 |
Unit cell angles | 90.00, 101.17, 90.00 |
Refinement procedure
Resolution | 38.460 - 1.650 |
R-factor | 0.1901 |
Rwork | 0.189 |
R-free | 0.21670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
RMSD bond length | 0.005 |
RMSD bond angle | 0.849 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.17_3644) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.450 | 1.680 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.069 | |
Rmeas | 0.078 | |
Number of reflections | 63251 | 3121 |
<I/σ(I)> | 9.8 | 1.4 |
Completeness [%] | 98.4 | |
Redundancy | 4.5 | |
CC(1/2) | 0.998 | 0.657 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.1 M Na Acetate, 20% PEG 3350 |