8V7W
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain C145A precursor, residues nsp4(-6)-1-199-6H
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2022-07-18 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 34.338, 64.183, 82.195 |
Unit cell angles | 90.00, 94.65, 90.00 |
Refinement procedure
Resolution | 27.310 - 1.900 |
R-factor | 0.1841 |
Rwork | 0.182 |
R-free | 0.22870 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.880 |
Data reduction software | CrysalisPro |
Data scaling software | CrysalisPro |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 81.920 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.112 | 0.602 |
Number of reflections | 28152 | 2769 |
<I/σ(I)> | 11.36 | 1.34 |
Completeness [%] | 99.7 | 97.9 |
Redundancy | 5.2 | 4.3 |
CC(1/2) | 0.986 | 0.692 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 20-22% PEG3350, 0.1 M Bis-Tris pH 6.5 |