7GFK
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 MAT-POS-044491d2-1 (Mpro-x11764)
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 | 2020-10-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91266 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.723, 52.945, 44.953 |
Unit cell angles | 90.00, 102.60, 90.00 |
Refinement procedure
Resolution | 55.000 - 1.500 |
R-factor | 0.1926 |
Rwork | 0.191 |
R-free | 0.21740 |
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 (18-SEP-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.040 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.072 | 1.328 |
Rmeas | 0.087 | 1.693 |
Rpim | 0.048 | 1.038 |
Total number of observations | 126514 | 4827 |
Number of reflections | 41327 | 1969 |
<I/σ(I)> | 12.8 | 0.7 |
Completeness [%] | 99.6 | |
Redundancy | 3.1 | 2.5 |
CC(1/2) | 0.998 | 0.281 |
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 |