7GHJ
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 SIM-SYN-f15aaa3a-1 (Mpro-x3348)
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 | 2020-05-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91188 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.884, 53.036, 44.461 |
Unit cell angles | 90.00, 102.98, 90.00 |
Refinement procedure
Resolution | 47.770 - 1.526 |
R-factor | 0.1587 |
Rwork | 0.156 |
R-free | 0.20930 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.070 |
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] | 47.770 | 1.610 |
High resolution limit [Å] | 1.530 | 1.530 |
Rmerge | 0.061 | 1.005 |
Rmeas | 0.071 | 1.255 |
Rpim | 0.037 | 0.738 |
Total number of observations | 125103 | 14577 |
Number of reflections | 36431 | 5536 |
<I/σ(I)> | 10.2 | 0.8 |
Completeness [%] | 93.3 | |
Redundancy | 3.4 | 2.6 |
CC(1/2) | 0.999 | 0.410 |
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 |