7GNM
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 NIR-WEI-dcc3321b-2 (Mpro-P2761)
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 | 2022-01-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91788 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.836, 99.763, 104.119 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.030 - 1.750 |
R-factor | 0.2278 |
Rwork | 0.226 |
R-free | 0.25370 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (21-NOV-2022)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 104.040 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.149 | 2.735 |
Rmeas | 0.161 | 2.963 |
Rpim | 0.062 | 1.130 |
Total number of observations | 484242 | 26576 |
Number of reflections | 71924 | 3885 |
<I/σ(I)> | 9.2 | 0.5 |
Completeness [%] | 100.0 | |
Redundancy | 6.7 | 6.8 |
CC(1/2) | 0.980 | 0.337 |
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 |