7GE8
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 BEN-DND-7e92b6ca-16 (Mpro-x11366)
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 | 2020-08-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91261 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.620, 53.287, 44.962 |
Unit cell angles | 90.00, 101.98, 90.00 |
Refinement procedure
Resolution | 55.570 - 1.799 |
R-factor | 0.1885 |
Rwork | 0.187 |
R-free | 0.22470 |
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 (2.10.3 (20-MAY-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.550 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.077 | 1.706 |
Rmeas | 0.092 | 2.046 |
Rpim | 0.051 | 1.117 |
Total number of observations | 76974 | 4720 |
Number of reflections | 24420 | 1443 |
<I/σ(I)> | 6.6 | 0.2 |
Completeness [%] | 99.6 | |
Redundancy | 3.2 | 3.3 |
CC(1/2) | 0.997 | 0.327 |
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 |