7Q5F
Crystal structure of F2F-2020216-01X 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 | 67.866, 100.441, 103.631 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.430 - 1.720 |
R-factor | 0.1736 |
Rwork | 0.172 |
R-free | 0.19580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7bb2 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.267 |
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] | 103.630 | 1.750 |
High resolution limit [Å] | 1.720 | 1.720 |
Rmerge | 0.104 | |
Number of reflections | 75937 | 3969 |
<I/σ(I)> | 14 | |
Completeness [%] | 100.0 | |
Redundancy | 9.5 | |
CC(1/2) | 0.999 | 0.613 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.09M Sodium nitrate 0.09 Sodium phosphate dibasic 0.09M Ammonium sulfate, 0.1M Hepes/MOPS pH 7.5, 20% v/v PEG 500 MME 10 % w/v PEG 20000 |