7GE3
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 TRY-UNI-714a760b-3 (Mpro-x11317)
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 | 2020-08-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91261 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.023, 53.541, 44.156 |
Unit cell angles | 90.00, 100.81, 90.00 |
Refinement procedure
Resolution | 56.000 - 1.270 |
R-factor | 0.1674 |
Rwork | 0.166 |
R-free | 0.19230 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
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] | 55.990 | 1.290 |
High resolution limit [Å] | 1.270 | 1.270 |
Rmerge | 0.068 | 0.807 |
Rmeas | 0.082 | 1.114 |
Rpim | 0.046 | 0.764 |
Total number of observations | 168524 | 2417 |
Number of reflections | 64349 | 1844 |
<I/σ(I)> | 9.3 | 0.6 |
Completeness [%] | 93.5 | |
Redundancy | 2.6 | 1.3 |
CC(1/2) | 0.996 | 0.387 |
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 |