7GFR
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 PET-UNK-3c72d439-1 (Mpro-x11810)
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 | 114.193, 53.466, 44.417 |
Unit cell angles | 90.00, 100.96, 90.00 |
Refinement procedure
Resolution | 56.060 - 1.460 |
R-factor | 0.1902 |
Rwork | 0.189 |
R-free | 0.22110 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.010 |
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] | 56.050 | 1.480 |
High resolution limit [Å] | 1.460 | 1.460 |
Rmerge | 0.132 | 1.044 |
Rmeas | 0.160 | 1.352 |
Rpim | 0.089 | 0.849 |
Total number of observations | 138215 | 4769 |
Number of reflections | 45549 | 2197 |
<I/σ(I)> | 9 | 0.8 |
Completeness [%] | 99.7 | |
Redundancy | 3 | 2.2 |
CC(1/2) | 0.939 | 0.253 |
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 |