7GNI
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 EDG-MED-b1ef7fe3-1 (Mpro-P2660)
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 | 2021-12-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91788 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.892, 100.677, 104.339 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.450 - 1.644 |
R-factor | 0.2158 |
Rwork | 0.214 |
R-free | 0.24060 |
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 (2.10.4 (20-OCT-2021)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.449 | 1.861 |
High resolution limit [Å] | 1.644 | 1.644 |
Rmerge | 0.137 | 1.094 |
Rmeas | 0.149 | 1.184 |
Rpim | 0.057 | 0.450 |
Total number of observations | 358588 | 18296 |
Number of reflections | 53102 | 2656 |
<I/σ(I)> | 9.1 | 1.8 |
Completeness [%] | 60.7 | |
Redundancy | 6.8 | 6.9 |
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 |