7GFU
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-bbbbc21a-3 (Mpro-x11831)
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 | 2020-10-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91261 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.536, 52.865, 44.489 |
Unit cell angles | 90.00, 103.09, 90.00 |
Refinement procedure
Resolution | 54.810 - 1.600 |
R-factor | 0.1932 |
Rwork | 0.191 |
R-free | 0.22810 |
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] | 54.800 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.130 | 1.158 |
Rmeas | 0.156 | 1.452 |
Rpim | 0.086 | 0.865 |
Total number of observations | 106153 | 4384 |
Number of reflections | 33540 | 1615 |
<I/σ(I)> | 8.9 | 0.9 |
Completeness [%] | 99.8 | |
Redundancy | 3.2 | 2.7 |
CC(1/2) | 0.993 | 0.351 |
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 |