8V8G
Room-temperature X-ray structure of SARS-CoV-2 main protease catalytic domain (residues 1-196) in complex with ensitrelvir (ESV)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2023-06-30 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 53.538, 62.479, 58.091 |
Unit cell angles | 90.00, 100.38, 90.00 |
Refinement procedure
Resolution | 28.570 - 1.900 |
R-factor | 0.1614 |
Rwork | 0.159 |
R-free | 0.20050 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.192 |
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] | 62.480 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.108 | 0.650 |
Number of reflections | 29314 | 2873 |
<I/σ(I)> | 10.91 | 1.35 |
Completeness [%] | 98.2 | 96.2 |
Redundancy | 4.6 | 4.3 |
CC(1/2) | 0.992 | 0.613 |
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 |