7GMJ
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 ALP-POS-477dc5b7-4 (Mpro-P2197)
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 | 67.883, 100.581, 104.302 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.400 - 1.840 |
R-factor | 0.2121 |
Rwork | 0.211 |
R-free | 0.23700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.970 |
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] | 72.401 | 1.977 |
High resolution limit [Å] | 1.840 | 1.840 |
Rmerge | 0.066 | 0.594 |
Rmeas | 0.072 | 0.712 |
Rpim | 0.028 | 0.379 |
Total number of observations | 279272 | 7486 |
Number of reflections | 48423 | 2422 |
<I/σ(I)> | 13.7 | 1.5 |
Completeness [%] | 77.3 | |
Redundancy | 5.8 | 3.1 |
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 |