7GCZ
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 ALP-POS-c59291d4-4 (Mpro-x10820)
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 | 2020-07-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91259 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.164, 53.340, 44.422 |
Unit cell angles | 90.00, 102.63, 90.00 |
Refinement procedure
Resolution | 55.210 - 1.512 |
R-factor | 0.176 |
Rwork | 0.173 |
R-free | 0.22780 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
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] | 55.270 | 1.540 |
High resolution limit [Å] | 1.510 | 1.510 |
Rmerge | 0.082 | 1.147 |
Rmeas | 0.099 | 1.490 |
Rpim | 0.055 | 0.939 |
Total number of observations | 116671 | 3892 |
Number of reflections | 39435 | 1773 |
<I/σ(I)> | 7.4 | 0.3 |
Completeness [%] | 97.5 | |
Redundancy | 3 | 2.2 |
CC(1/2) | 0.995 | 0.359 |
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 |