7GHH
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 TOB-UNK-c2aba166-1 (Mpro-x3325)
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 | 2020-05-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91188 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.811, 53.327, 44.441 |
Unit cell angles | 90.00, 101.35, 90.00 |
Refinement procedure
Resolution | 55.790 - 1.560 |
R-factor | 0.1839 |
Rwork | 0.182 |
R-free | 0.22340 |
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 (2.10.3 (20-MAY-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.790 | 1.590 |
High resolution limit [Å] | 1.560 | 1.560 |
Rmerge | 0.085 | 1.385 |
Rmeas | 0.100 | 1.726 |
Rpim | 0.053 | 1.016 |
Total number of observations | 122159 | 3966 |
Number of reflections | 36873 | 1642 |
<I/σ(I)> | 8 | 0.4 |
Completeness [%] | 98.9 | |
Redundancy | 3.3 | 2.4 |
CC(1/2) | 0.997 | 0.366 |
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 |