7GCR
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 WAR-XCH-72a8c209-5 (Mpro-x10728)
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 | 2020-07-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91257 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.441, 53.608, 44.364 |
Unit cell angles | 90.00, 101.56, 90.00 |
Refinement procedure
Resolution | 56.060 - 1.670 |
R-factor | 0.192 |
Rwork | 0.190 |
R-free | 0.22390 |
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 (20-MAY-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.090 | 1.700 |
High resolution limit [Å] | 1.670 | 1.670 |
Rmerge | 0.061 | 0.933 |
Rmeas | 0.074 | 1.172 |
Rpim | 0.041 | 0.699 |
Total number of observations | 94965 | 3988 |
Number of reflections | 30546 | 1523 |
<I/σ(I)> | 12 | 0.8 |
Completeness [%] | 99.6 | |
Redundancy | 3.1 | 2.6 |
CC(1/2) | 0.998 | 0.419 |
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 |