7GF8
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 TAT-ENA-80bfd3e5-37 (Mpro-x11587)
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 | 2020-09-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91261 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.585, 53.096, 44.702 |
Unit cell angles | 90.00, 100.85, 90.00 |
Refinement procedure
Resolution | 55.780 - 1.430 |
R-factor | 0.188 |
Rwork | 0.187 |
R-free | 0.20960 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.020 |
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] | 55.790 | 1.450 |
High resolution limit [Å] | 1.430 | 1.430 |
Rmerge | 0.106 | 1.092 |
Rmeas | 0.128 | 1.404 |
Rpim | 0.071 | 0.868 |
Total number of observations | 143315 | 4871 |
Number of reflections | 46884 | 2123 |
<I/σ(I)> | 10.3 | 0.8 |
Completeness [%] | 97.2 | |
Redundancy | 3.1 | 2.3 |
CC(1/2) | 0.993 | 0.281 |
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 |