7GLE
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-5cd9ea36-13 (Mpro-P1889)
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 | 2021-08-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91808 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.044, 101.091, 104.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.660 - 1.984 |
R-factor | 0.2191 |
Rwork | 0.217 |
R-free | 0.25880 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.970 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (20-APR-2021)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 101.091 | 2.144 |
High resolution limit [Å] | 1.984 | 1.984 |
Rmerge | 0.129 | 1.257 |
Rmeas | 0.140 | 1.372 |
Rpim | 0.053 | 0.540 |
Total number of observations | 222487 | 10178 |
Number of reflections | 32624 | 1631 |
<I/σ(I)> | 9.8 | 1.4 |
Completeness [%] | 64.3 | |
Redundancy | 6.8 | 6.2 |
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 |