7GIA
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 RAL-THA-2d450e86-33 (Mpro-P0063)
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 | 2021-02-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91199 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.130, 98.410, 103.110 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.690 - 2.040 |
R-factor | 0.2328 |
Rwork | 0.231 |
R-free | 0.26860 |
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 (2.10.4 (20-APR-2021)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.259 | 2.095 |
High resolution limit [Å] | 1.840 | 1.840 |
Rmerge | 0.163 | 1.159 |
Rmeas | 0.177 | 1.276 |
Rpim | 0.069 | 0.525 |
Total number of observations | 221974 | 9673 |
Number of reflections | 33947 | 1697 |
<I/σ(I)> | 8.7 | 1.6 |
Completeness [%] | 56.4 | |
Redundancy | 6.5 | 5.7 |
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 |