7GB4
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 DAR-DIA-23aa0b97-6 (Mpro-x10178)
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 | 2020-06-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91258 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.728, 53.239, 44.482 |
Unit cell angles | 90.00, 102.46, 90.00 |
Refinement procedure
Resolution | 48.010 - 1.865 |
R-factor | 0.1879 |
Rwork | 0.186 |
R-free | 0.22990 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.970 |
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] | 48.010 | 1.970 |
High resolution limit [Å] | 1.860 | 1.860 |
Rmerge | 0.085 | 1.246 |
Rmeas | 0.101 | 1.478 |
Rpim | 0.055 | 0.787 |
Total number of observations | 71442 | 10810 |
Number of reflections | 21387 | 3158 |
<I/σ(I)> | 8.3 | 0.9 |
Completeness [%] | 98.1 | |
Redundancy | 3.3 | 3.4 |
CC(1/2) | 0.997 | 0.482 |
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 |