7GJK
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-4aa06b95-7 (Mpro-P0578)
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 | 2021-03-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91199 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.170, 99.540, 103.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 71.720 - 2.100 |
R-factor | 0.243 |
Rwork | 0.241 |
R-free | 0.29040 |
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] | 71.864 | 2.153 |
High resolution limit [Å] | 1.933 | 1.933 |
Rmerge | 0.168 | 1.294 |
Rmeas | 0.183 | 1.403 |
Rpim | 0.070 | 0.537 |
Total number of observations | 198501 | 10036 |
Number of reflections | 29951 | 1498 |
<I/σ(I)> | 8.2 | 1.5 |
Completeness [%] | 56.6 | |
Redundancy | 6.6 | 6.7 |
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 |