7UJG
Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with GC-376
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2021-11-22 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 52.792, 61.933, 58.939 |
Unit cell angles | 90.00, 97.84, 90.00 |
Refinement procedure
Resolution | 29.190 - 1.800 |
R-factor | 0.1441 |
Rwork | 0.142 |
R-free | 0.17920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qcy |
RMSD bond length | 0.014 |
RMSD bond angle | 1.300 |
Data reduction software | CrysalisPro |
Data scaling software | CrysalisPro |
Phasing software | PHASER |
Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 52.790 | 1.870 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.038 | 0.212 |
Number of reflections | 33340 | 3207 |
<I/σ(I)> | 32.3 | 5.42 |
Completeness [%] | 95.1 | 91.5 |
Redundancy | 4.8 | 3.4 |
CC(1/2) | 0.996 | 0.945 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 7.0 |