7GDW
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 BRU-THA-a358fbdd-2 (Mpro-x11233)
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 | 2020-07-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91259 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.660, 52.786, 44.678 |
Unit cell angles | 90.00, 102.94, 90.00 |
Refinement procedure
Resolution | 47.570 - 1.667 |
R-factor | 0.1626 |
Rwork | 0.160 |
R-free | 0.22130 |
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] | 47.570 | 1.760 |
High resolution limit [Å] | 1.670 | 1.670 |
Rmerge | 0.084 | 1.064 |
Rmeas | 0.101 | 1.315 |
Rpim | 0.055 | 0.764 |
Total number of observations | 87968 | 12379 |
Number of reflections | 26961 | 4335 |
<I/σ(I)> | 8.6 | 1 |
Completeness [%] | 90.0 | |
Redundancy | 3.3 | 2.9 |
CC(1/2) | 0.998 | 0.413 |
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 |