8E4J
Room-temperature X-ray structure of SARS-CoV-2 main protease H41A miniprecursor mutant
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 | 56.094, 99.817, 59.604 |
Unit cell angles | 90.00, 108.10, 90.00 |
Refinement procedure
Resolution | 19.850 - 1.900 |
R-factor | 0.1713 |
Rwork | 0.170 |
R-free | 0.20680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wqf |
RMSD bond length | 0.008 |
RMSD bond angle | 0.932 |
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] | 99.820 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.085 | 0.395 |
Number of reflections | 47072 | 4585 |
<I/σ(I)> | 16.02 | 2.17 |
Completeness [%] | 95.8 | 93.2 |
Redundancy | 3.8 | 3.3 |
CC(1/2) | 0.990 | 0.786 |
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 |