7GG1
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 ERI-UCB-a0b0dbcb-9 (Mpro-x12064)
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 | 2020-10-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91261 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.261, 52.787, 44.611 |
Unit cell angles | 90.00, 103.12, 90.00 |
Refinement procedure
Resolution | 54.670 - 1.481 |
R-factor | 0.1875 |
Rwork | 0.186 |
R-free | 0.20950 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.960 |
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] | 54.650 | 1.510 |
High resolution limit [Å] | 1.480 | 1.480 |
Rmerge | 0.070 | 0.930 |
Rmeas | 0.084 | 1.189 |
Rpim | 0.047 | 0.730 |
Total number of observations | 126589 | 4460 |
Number of reflections | 41674 | 1900 |
<I/σ(I)> | 15.1 | 0.9 |
Completeness [%] | 98.5 | |
Redundancy | 3 | 2.3 |
CC(1/2) | 0.998 | 0.268 |
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 |