7GEN
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-1e5f28a7-1 (Mpro-x11488)
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 | 2020-09-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91267 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.176, 53.558, 44.351 |
Unit cell angles | 90.00, 100.94, 90.00 |
Refinement procedure
Resolution | 56.050 - 1.529 |
R-factor | 0.1839 |
Rwork | 0.183 |
R-free | 0.21010 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.990 |
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] | 56.060 | 1.560 |
High resolution limit [Å] | 1.530 | 1.530 |
Rmerge | 0.103 | 0.889 |
Rmeas | 0.123 | 1.129 |
Rpim | 0.067 | 0.685 |
Total number of observations | 125796 | 4906 |
Number of reflections | 39769 | 1909 |
<I/σ(I)> | 12.8 | 1.7 |
Completeness [%] | 99.9 | |
Redundancy | 3.2 | 2.6 |
CC(1/2) | 0.995 | 0.346 |
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 |