7GMK
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-d899bab6-1 (Mpro-P2201)
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 | 67.765, 99.966, 104.149 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.120 - 1.845 |
R-factor | 0.2165 |
Rwork | 0.215 |
R-free | 0.24020 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.960 |
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] | 72.120 | 1.969 |
High resolution limit [Å] | 1.845 | 1.845 |
Rmerge | 0.058 | 0.582 |
Rmeas | 0.064 | 0.733 |
Rpim | 0.026 | 0.436 |
Total number of observations | 281309 | 6411 |
Number of reflections | 51160 | 2558 |
<I/σ(I)> | 14.5 | 1.4 |
Completeness [%] | 83.0 | |
Redundancy | 5.5 | 2.5 |
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 |