7GEZ
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 ALP-POS-6747fa38-1 (Mpro-x11541)
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 | 2020-09-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91265 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.370, 52.663, 44.705 |
Unit cell angles | 90.00, 103.07, 90.00 |
Refinement procedure
Resolution | 54.730 - 1.340 |
R-factor | 0.1853 |
Rwork | 0.184 |
R-free | 0.20410 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.990 |
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] | 54.720 | 1.360 |
High resolution limit [Å] | 1.340 | 1.340 |
Rmerge | 0.066 | 1.274 |
Rmeas | 0.082 | 1.726 |
Rpim | 0.047 | 1.156 |
Total number of observations | 150027 | 4469 |
Number of reflections | 55545 | 2450 |
<I/σ(I)> | 12.8 | 0.5 |
Completeness [%] | 97.1 | |
Redundancy | 2.7 | 1.8 |
CC(1/2) | 0.998 | 0.243 |
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 |