8P5C
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer S.
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 | 2021-06-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9718 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.296, 99.864, 103.777 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.540 - 1.510 |
R-factor | 0.16 |
Rwork | 0.159 |
R-free | 0.17830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7bb2 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.071 |
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] | 103.780 | 1.540 |
High resolution limit [Å] | 1.510 | 1.510 |
Rmerge | 0.138 | |
Number of reflections | 111866 | 5480 |
<I/σ(I)> | 10 | |
Completeness [%] | 100.0 | |
Redundancy | 12.7 | |
CC(1/2) | 0.997 | 0.594 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M Sodium formate 0.1M Ammonium acetate 0.1M Sodium citrate tribasic dihydrate 0.1M Potassium sodium tartrate tetrahydrate 0.1M Sodium oxamate, 0.1M imidazole/MES pH 6.5, 12.5% v/v MPD 12.5% PEG 1000 12.5% w/v PEG 3350 |