7BB2
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.6A resolution (spacegroup P2(1)2(1)2(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 | 2020-11-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9716 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.517, 100.028, 103.753 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.960 - 1.600 |
R-factor | 0.1654 |
Rwork | 0.164 |
R-free | 0.18860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7alh |
RMSD bond length | 0.007 |
RMSD bond angle | 0.973 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 103.750 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.096 | |
Number of reflections | 93301 | 4539 |
<I/σ(I)> | 15.2 | |
Completeness [%] | 100.0 | |
Redundancy | 12.7 | |
CC(1/2) | 0.999 | 0.615 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1M D-Glucose, 0.1M D-Mannose, 0.1M D-Galactose, 0.1M L-Fucose, 0.1M D-Xylose, 0.1M N-Acetyl-D-Glucosamine, 0.1 M Imidazole/MES monohydrate (acid) pH 6.5, 20% v/v Ethylene glycol, 10 % w/v PEG 8000 |