7GGC
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 MAT-POS-044491d2-3 (Mpro-x12321)
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 | 2020-11-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91262 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.400, 53.309, 46.060 |
Unit cell angles | 90.00, 100.64, 90.00 |
Refinement procedure
Resolution | 48.010 - 1.936 |
R-factor | 0.2207 |
Rwork | 0.217 |
R-free | 0.28560 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.030 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.010 | 2.040 |
High resolution limit [Å] | 1.940 | 1.940 |
Rmerge | 0.144 | 1.250 |
Rmeas | 0.171 | 1.480 |
Rpim | 0.092 | 0.785 |
Total number of observations | 65315 | 10039 |
Number of reflections | 19190 | 2885 |
<I/σ(I)> | 5.6 | 1 |
Completeness [%] | 95.6 | |
Redundancy | 3.4 | 3.5 |
CC(1/2) | 0.992 | 0.415 |
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 |