7GC5
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 DUN-NEW-f8ce3686-24 (Mpro-x10506)
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 | 2020-06-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91256 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.977, 53.436, 44.528 |
Unit cell angles | 90.00, 101.69, 90.00 |
Refinement procedure
Resolution | 55.810 - 1.570 |
R-factor | 0.174 |
Rwork | 0.171 |
R-free | 0.22730 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.080 |
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] | 55.810 | 1.600 |
High resolution limit [Å] | 1.570 | 1.570 |
Rmerge | 0.093 | 1.295 |
Rmeas | 0.112 | 1.641 |
Rpim | 0.062 | 0.997 |
Total number of observations | 109973 | 4082 |
Number of reflections | 36500 | 1729 |
<I/σ(I)> | 7.3 | 0.4 |
Completeness [%] | 99.4 | |
Redundancy | 3 | 2.4 |
CC(1/2) | 0.995 | 0.364 |
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 |