7GBW
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-83b26c96-8 (Mpro-x10423)
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 | 2020-06-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91258 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.258, 53.589, 44.414 |
Unit cell angles | 90.00, 101.03, 90.00 |
Refinement procedure
Resolution | 56.070 - 1.559 |
R-factor | 0.2129 |
Rwork | 0.211 |
R-free | 0.24020 |
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] | 56.060 | 1.590 |
High resolution limit [Å] | 1.560 | 1.560 |
Rmerge | 0.117 | 1.000 |
Rmeas | 0.143 | 1.290 |
Rpim | 0.082 | 0.806 |
Total number of observations | 109751 | 3856 |
Number of reflections | 37356 | 1786 |
<I/σ(I)> | 6.8 | 0.5 |
Completeness [%] | 99.1 | |
Redundancy | 2.9 | 2.2 |
CC(1/2) | 0.926 | 0.353 |
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 |