7GM9
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-1bed62cf-3 (Mpro-P2113)
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 | 2021-09-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91788 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.930, 101.140, 104.224 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.580 - 1.826 |
R-factor | 0.2254 |
Rwork | 0.224 |
R-free | 0.25100 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.930 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (20-APR-2021)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.583 | 2.015 |
High resolution limit [Å] | 1.826 | 1.826 |
Rmerge | 0.058 | 0.460 |
Rmeas | 0.064 | 0.605 |
Rpim | 0.026 | 0.387 |
Total number of observations | 244868 | 4627 |
Number of reflections | 42068 | 2103 |
<I/σ(I)> | 15 | 1.5 |
Completeness [%] | 65.3 | |
Redundancy | 5.8 | 2.2 |
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 |