7GEY
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 MIC-UNK-66895286-3 (Mpro-x11540)
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 | 113.904, 52.995, 44.530 |
Unit cell angles | 90.00, 100.76, 90.00 |
Refinement procedure
Resolution | 55.950 - 1.341 |
R-factor | 0.1845 |
Rwork | 0.183 |
R-free | 0.21620 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
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] | 55.960 | 1.360 |
High resolution limit [Å] | 1.340 | 1.340 |
Rmerge | 0.078 | 1.177 |
Rmeas | 0.096 | 1.605 |
Rpim | 0.055 | 1.084 |
Total number of observations | 154904 | 4875 |
Number of reflections | 56290 | 2566 |
<I/σ(I)> | 10.7 | 0.5 |
Completeness [%] | 96.5 | |
Redundancy | 2.8 | 1.9 |
CC(1/2) | 0.995 | 0.255 |
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 |