7GES
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-bb423b95-7 (Mpro-x11501)
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 | 2020-09-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91267 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.352, 53.673, 44.360 |
Unit cell angles | 90.00, 101.05, 90.00 |
Refinement procedure
Resolution | 56.120 - 1.470 |
R-factor | 0.1716 |
Rwork | 0.170 |
R-free | 0.21330 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
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] | 56.120 | 1.500 |
High resolution limit [Å] | 1.470 | 1.470 |
Rmerge | 0.114 | 1.018 |
Rmeas | 0.138 | 1.287 |
Rpim | 0.076 | 0.777 |
Total number of observations | 136328 | 4606 |
Number of reflections | 44638 | 2014 |
<I/σ(I)> | 10 | 1 |
Completeness [%] | 99.4 | |
Redundancy | 3.1 | 2.3 |
CC(1/2) | 0.994 | 0.329 |
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 |