7GE1
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-6af13d92-3 (Mpro-x11294)
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 | 2020-08-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91255 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.073, 53.129, 44.752 |
Unit cell angles | 90.00, 102.49, 90.00 |
Refinement procedure
Resolution | 55.200 - 1.936 |
R-factor | 0.1984 |
Rwork | 0.196 |
R-free | 0.25170 |
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 (14-JUN-2023)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.150 | 1.980 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.101 | 1.308 |
Rmeas | 0.121 | 1.559 |
Rpim | 0.066 | 0.838 |
Total number of observations | 61488 | 4078 |
Number of reflections | 19260 | 1226 |
<I/σ(I)> | 9.3 | 0.9 |
Completeness [%] | 99.0 | |
Redundancy | 3.2 | 3.3 |
CC(1/2) | 0.996 | 0.389 |
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 |