7GB2
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 MED-COV-4280ac29-25 (Mpro-x10155)
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 | 2020-06-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91258 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.733, 52.971, 44.469 |
Unit cell angles | 90.00, 102.91, 90.00 |
Refinement procedure
Resolution | 54.940 - 1.500 |
R-factor | 0.1815 |
Rwork | 0.180 |
R-free | 0.20330 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
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] | 54.950 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.059 | 0.933 |
Rmeas | 0.072 | 1.232 |
Rpim | 0.040 | 0.794 |
Total number of observations | 115235 | 3789 |
Number of reflections | 40159 | 1846 |
<I/σ(I)> | 11.6 | 0.6 |
Completeness [%] | 98.0 | |
Redundancy | 2.9 | 2.1 |
CC(1/2) | 0.998 | 0.329 |
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 |