7GGS
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 EDG-MED-0e5afe9d-1 (Mpro-x12696)
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 | 2021-01-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91267 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.040, 52.580, 44.580 |
Unit cell angles | 90.00, 102.88, 90.00 |
Refinement procedure
Resolution | 54.610 - 1.490 |
R-factor | 0.1914 |
Rwork | 0.190 |
R-free | 0.22020 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.990 |
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] | 54.610 | 1.530 |
High resolution limit [Å] | 1.490 | 1.490 |
Rmerge | 0.101 | 1.276 |
Rmeas | 0.121 | 1.620 |
Rpim | 0.067 | 0.986 |
Total number of observations | 129954 | 7584 |
Number of reflections | 41223 | 3014 |
<I/σ(I)> | 6.5 | 0.7 |
Completeness [%] | 99.6 | |
Redundancy | 3.2 | 2.5 |
CC(1/2) | 0.996 | 0.365 |
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 |