7UKK
Room-temperature X-ray structure of SARS-CoV-2 main protease 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) | 1.5406 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 45.795, 53.543, 113.170 |
Unit cell angles | 90.00, 100.52, 90.00 |
Refinement procedure
Resolution | 23.290 - 2.000 |
R-factor | 0.162 |
Rwork | 0.161 |
R-free | 0.18140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jun |
RMSD bond length | 0.003 |
RMSD bond angle | 0.560 |
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] | 45.800 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.071 | 0.854 |
Number of reflections | 18348 | 1840 |
<I/σ(I)> | 19.24 | 2.85 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 5 | 4.8 |
CC(1/2) | 0.994 | 0.854 |
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 |