7GFG
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 CHO-MSK-6e55470f-5 (Mpro-x11723)
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 | 113.212, 53.401, 45.181 |
Unit cell angles | 90.00, 101.25, 90.00 |
Refinement procedure
Resolution | 55.520 - 1.800 |
R-factor | 0.2053 |
Rwork | 0.203 |
R-free | 0.25010 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.960 |
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] | 55.540 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.091 | 1.558 |
Rmeas | 0.109 | 1.863 |
Rpim | 0.060 | 1.010 |
Total number of observations | 79842 | 4836 |
Number of reflections | 24472 | 1422 |
<I/σ(I)> | 6.9 | 0.3 |
Completeness [%] | 99.3 | |
Redundancy | 3.3 | 3.4 |
CC(1/2) | 0.994 | 0.277 |
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 |