7GN3
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with PET-UNK-7fb4f80a-1 (Mpro-P2284)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91788 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.848, 99.371, 103.952 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 71.830 - 2.012 |
R-factor | 0.2134 |
Rwork | 0.211 |
R-free | 0.26130 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (20-OCT-2021)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.831 | 2.161 |
High resolution limit [Å] | 2.012 | 2.012 |
Rmerge | 0.187 | 1.262 |
Rmeas | 0.206 | 1.397 |
Rpim | 0.087 | 0.591 |
Total number of observations | 162205 | 3796 |
Number of reflections | 29032 | 701 |
<I/σ(I)> | 7.1 | 1.4 |
Completeness [%] | 61.3 | |
Redundancy | 5.6 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5 |