7GBL
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 RAL-MED-2de63afb-1 (Mpro-x10371)
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 | 113.505, 53.048, 45.128 |
Unit cell angles | 90.00, 102.29, 90.00 |
Refinement procedure
Resolution | 47.850 - 2.160 |
R-factor | 0.1821 |
Rwork | 0.179 |
R-free | 0.24510 |
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] | 47.860 | 2.280 |
High resolution limit [Å] | 2.160 | 2.160 |
Rmerge | 0.123 | 1.560 |
Rmeas | 0.146 | 1.853 |
Rpim | 0.078 | 0.990 |
Total number of observations | 48181 | 6994 |
Number of reflections | 14170 | 2063 |
<I/σ(I)> | 6.7 | 0.8 |
Completeness [%] | 99.7 | |
Redundancy | 3.4 | 3.4 |
CC(1/2) | 0.995 | 0.423 |
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 |