7GBA
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 ANT-OPE-d972fbad-1 (Mpro-x10296)
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 | 2020-06-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91258 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.740, 53.536, 44.711 |
Unit cell angles | 90.00, 102.32, 90.00 |
Refinement procedure
Resolution | 55.560 - 1.699 |
R-factor | 0.2185 |
Rwork | 0.217 |
R-free | 0.25490 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.000 |
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] | 55.730 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.094 | 1.168 |
Rmeas | 0.113 | 1.448 |
Rpim | 0.063 | 0.843 |
Total number of observations | 86496 | 3752 |
Number of reflections | 28482 | 1432 |
<I/σ(I)> | 7.5 | 0.5 |
Completeness [%] | 98.0 | |
Redundancy | 3 | 2.6 |
CC(1/2) | 0.996 | 0.359 |
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 |