8E4R
Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant in complex with GC373
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2021-10-28 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.843, 100.126, 59.957 |
Unit cell angles | 90.00, 108.34, 90.00 |
Refinement procedure
Resolution | 28.240 - 1.800 |
R-factor | 0.1663 |
Rwork | 0.165 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wqf |
RMSD bond length | 0.007 |
RMSD bond angle | 0.929 |
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] | 100.130 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.066 | 0.446 |
Number of reflections | 57453 | 5646 |
<I/σ(I)> | 21.18 | 1.83 |
Completeness [%] | 99.2 | 97.4 |
Redundancy | 4.6 | 3.1 |
CC(1/2) | 0.992 | 0.812 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 287 | 18-21% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0 |