7GEI
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-8df914d1-2 (Mpro-x11454)
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 | 2020-09-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91269 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.873, 53.487, 44.786 |
Unit cell angles | 90.00, 101.40, 90.00 |
Refinement procedure
Resolution | 55.810 - 1.690 |
R-factor | 0.1961 |
Rwork | 0.194 |
R-free | 0.23150 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.970 |
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] | 55.820 | 1.720 |
High resolution limit [Å] | 1.690 | 1.690 |
Rmerge | 0.086 | 1.294 |
Rmeas | 0.102 | 1.560 |
Rpim | 0.056 | 0.862 |
Total number of observations | 97884 | 4792 |
Number of reflections | 29658 | 1534 |
<I/σ(I)> | 12.4 | 0.9 |
Completeness [%] | 99.9 | |
Redundancy | 3.3 | 3.1 |
CC(1/2) | 0.996 | 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 |