7GGN
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 ERI-UCB-d6de1f3c-1 (Mpro-x12679)
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 | 2020-12-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91264 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.697, 52.950, 44.973 |
Unit cell angles | 90.00, 102.47, 90.00 |
Refinement procedure
Resolution | 55.020 - 1.928 |
R-factor | 0.1875 |
Rwork | 0.185 |
R-free | 0.23890 |
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 (18-SEP-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.010 | 1.970 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.080 | 1.307 |
Rmeas | 0.097 | 1.583 |
Rpim | 0.053 | 0.883 |
Total number of observations | 63279 | 4094 |
Number of reflections | 19618 | 1295 |
<I/σ(I)> | 14.7 | 1.1 |
Completeness [%] | 99.7 | |
Redundancy | 3.2 | 3.2 |
CC(1/2) | 0.997 | 0.287 |
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 |