8GFN
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with BBH1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2022-01-21 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 |
Unit cell lengths | 56.164, 61.647, 65.173 |
Unit cell angles | 79.44, 68.03, 70.58 |
Refinement procedure
Resolution | 19.030 - 1.800 |
R-factor | 0.1736 |
Rwork | 0.172 |
R-free | 0.20620 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.975 |
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] | 60.300 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.059 | 0.586 |
Number of reflections | 66236 | 6376 |
<I/σ(I)> | 10.3 | 1.19 |
Completeness [%] | 93.7 | 90.2 |
Redundancy | 3 | 2.8 |
CC(1/2) | 0.996 | 0.567 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 15-18% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0 |