7GEU
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 EDJ-MED-50fe53e8-1 (Mpro-x11508)
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 | 2020-09-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91267 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.463, 53.027, 44.462 |
Unit cell angles | 90.00, 103.14, 90.00 |
Refinement procedure
Resolution | 33.790 - 1.400 |
R-factor | 0.1769 |
Rwork | 0.175 |
R-free | 0.21060 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.080 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 33.780 | 1.420 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.087 | 1.063 |
Rmeas | 0.105 | 1.373 |
Rpim | 0.059 | 0.854 |
Total number of observations | 143992 | 4708 |
Number of reflections | 47803 | 2075 |
<I/σ(I)> | 10.4 | 0.5 |
Completeness [%] | 94.5 | |
Redundancy | 3 | 2.3 |
CC(1/2) | 0.991 | 0.323 |
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 |