7GF5
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-0da5ad92-7 (Mpro-x11562)
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 | 2020-09-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91265 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.901, 53.352, 44.436 |
Unit cell angles | 90.00, 101.04, 90.00 |
Refinement procedure
Resolution | 55.900 - 1.370 |
R-factor | 0.1916 |
Rwork | 0.191 |
R-free | 0.21270 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.010 |
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] | 55.910 | 1.390 |
High resolution limit [Å] | 1.370 | 1.370 |
Rmerge | 0.068 | 1.026 |
Rmeas | 0.083 | 1.370 |
Rpim | 0.047 | 0.900 |
Total number of observations | 151514 | 5021 |
Number of reflections | 54019 | 2532 |
<I/σ(I)> | 11.9 | 0.5 |
Completeness [%] | 98.3 | |
Redundancy | 2.8 | 2 |
CC(1/2) | 0.998 | 0.282 |
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 |