7GDT
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 MAK-UNK-0d6072ac-20 (Mpro-x11223)
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 | 2020-07-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91259 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.108, 52.637, 44.672 |
Unit cell angles | 90.00, 102.73, 90.00 |
Refinement procedure
Resolution | 54.680 - 1.509 |
R-factor | 0.1706 |
Rwork | 0.168 |
R-free | 0.21570 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.680 | 1.530 |
High resolution limit [Å] | 1.510 | 1.510 |
Rmerge | 0.081 | 1.185 |
Rmeas | 0.098 | 1.523 |
Rpim | 0.055 | 0.941 |
Total number of observations | 110679 | 3732 |
Number of reflections | 38482 | 1754 |
<I/σ(I)> | 8.5 | 0.4 |
Completeness [%] | 96.1 | |
Redundancy | 2.9 | 2.1 |
CC(1/2) | 0.997 | 0.427 |
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 |