7GDL
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 JAN-GHE-83b26c96-15 (Mpro-x11041)
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 | 2020-07-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91258 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.365, 53.122, 44.329 |
Unit cell angles | 90.00, 102.97, 90.00 |
Refinement procedure
Resolution | 55.240 - 1.864 |
R-factor | 0.1844 |
Rwork | 0.182 |
R-free | 0.23120 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.000 |
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] | 55.240 | 1.960 |
High resolution limit [Å] | 1.860 | 1.860 |
Rmerge | 0.211 | 1.392 |
Rmeas | 0.250 | 1.638 |
Rpim | 0.134 | 0.858 |
Total number of observations | 72403 | 10936 |
Number of reflections | 21278 | 3091 |
<I/σ(I)> | 5.1 | 1.2 |
Completeness [%] | 98.7 | |
Redundancy | 3.4 | 3.5 |
CC(1/2) | 0.986 | 0.400 |
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 |