7Q5E
Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
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 | 2021-07-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.978, 101.017, 103.437 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.040 - 1.670 |
R-factor | 0.1719 |
Rwork | 0.171 |
R-free | 0.19360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7bb2 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.013 |
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] | 101.020 | 1.700 |
High resolution limit [Å] | 1.670 | 1.670 |
Rmerge | 0.072 | |
Number of reflections | 83303 | 4238 |
<I/σ(I)> | 16.2 | |
Completeness [%] | 100.0 | |
Redundancy | 7.4 | |
CC(1/2) | 0.999 | 0.700 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.12M 1,6-Hexanediol 0.12M 1-Butanol 0.12M 1,2-Propanediol 0.12M 2-Propanol 0.12M 1,4-Butanediol 0.12M 1,3-Propanediol, 0.1M Tris/bicine pH 8.5, 20% v/v PEG 500 MME 10 % w/v PEG 20000 0.1 M Buffer System 3 8.5 30 % v/v Precipitant Mix 1 |