7GAY
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 BEN-DND-031a96cc-8 (Mpro-x10022)
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 | 2020-05-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91188 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.974, 53.305, 44.603 |
Unit cell angles | 90.00, 101.02, 90.00 |
Refinement procedure
Resolution | 55.940 - 1.300 |
R-factor | 0.1597 |
Rwork | 0.158 |
R-free | 0.19670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.080 |
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] | 55.940 | 1.320 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmerge | 0.072 | 0.631 |
Rmeas | 0.085 | 0.844 |
Rpim | 0.046 | 0.556 |
Total number of observations | 163469 | 1731 |
Number of reflections | 57807 | 1422 |
<I/σ(I)> | 7.3 | 0.2 |
Completeness [%] | 89.7 | |
Redundancy | 2.8 | 1.2 |
CC(1/2) | 0.996 | 0.584 |
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 |