7GHE
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-916a2c5a-4 (Mpro-x3303)
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 | 2020-05-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91188 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.613, 53.470, 44.793 |
Unit cell angles | 90.00, 101.00, 90.00 |
Refinement procedure
Resolution | 56.250 - 2.168 |
R-factor | 0.1959 |
Rwork | 0.193 |
R-free | 0.25630 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.020 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 56.250 | 2.280 |
High resolution limit [Å] | 2.170 | 2.170 |
Rmerge | 0.114 | 1.967 |
Rmeas | 0.134 | 2.290 |
Rpim | 0.068 | 1.159 |
Total number of observations | 54137 | 7872 |
Number of reflections | 14260 | 2065 |
<I/σ(I)> | 8.1 | 0.6 |
Completeness [%] | 99.8 | |
Redundancy | 3.8 | 3.8 |
CC(1/2) | 0.997 | 0.457 |
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 |