7GFT
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 MAR-UCB-f313ec4d-2 (Mpro-x11813)
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 | 2020-10-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91266 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.933, 53.448, 44.373 |
Unit cell angles | 90.00, 101.23, 90.00 |
Refinement procedure
Resolution | 48.220 - 1.639 |
R-factor | 0.1953 |
Rwork | 0.193 |
R-free | 0.23580 |
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] | 48.210 | 1.670 |
High resolution limit [Å] | 1.640 | 1.640 |
Rmerge | 0.142 | 1.225 |
Rmeas | 0.171 | 1.520 |
Rpim | 0.095 | 0.888 |
Total number of observations | 102289 | 4376 |
Number of reflections | 32135 | 1570 |
<I/σ(I)> | 6.8 | 0.7 |
Completeness [%] | 99.7 | |
Redundancy | 3.2 | 2.8 |
CC(1/2) | 0.987 | 0.261 |
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 |