7GGH
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 PET-UNK-c9c1e0d8-3 (Mpro-x12587)
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 | 2020-12-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91264 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.307, 53.217, 44.744 |
Unit cell angles | 90.00, 102.26, 90.00 |
Refinement procedure
Resolution | 55.360 - 1.675 |
R-factor | 0.2037 |
Rwork | 0.202 |
R-free | 0.24640 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.990 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.420 | 1.700 |
High resolution limit [Å] | 1.680 | 1.680 |
Rmerge | 0.097 | 1.810 |
Rmeas | 0.117 | 2.150 |
Rpim | 0.065 | 1.147 |
Total number of observations | 94668 | 4834 |
Number of reflections | 29439 | 1429 |
<I/σ(I)> | 10.5 | 0.6 |
Completeness [%] | 97.7 | |
Redundancy | 3.2 | 3.4 |
CC(1/2) | 0.987 | 0.364 |
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 |