7GGW
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 MAT-POS-2bb0cf2b-2 (Mpro-x12715)
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 | 2021-01-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91267 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.260, 52.680, 44.660 |
Unit cell angles | 90.00, 102.85, 90.00 |
Refinement procedure
Resolution | 47.470 - 1.920 |
R-factor | 0.1945 |
Rwork | 0.192 |
R-free | 0.24010 |
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 (18-SEP-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.470 | 1.970 |
High resolution limit [Å] | 1.920 | 1.920 |
Rmerge | 0.257 | 1.932 |
Rmeas | 0.306 | 2.314 |
Rpim | 0.165 | 1.259 |
Total number of observations | 65334 | 4712 |
Number of reflections | 19543 | 1428 |
<I/σ(I)> | 3.7 | 0.7 |
Completeness [%] | 99.9 | |
Redundancy | 3.3 | 3.3 |
CC(1/2) | 0.977 | 0.313 |
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 |