8K6A
Crystal structure of SARS-CoV-2 3CLpro S301P mutant
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-X |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-02 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.541 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 44.619, 53.404, 113.384 |
Unit cell angles | 90.00, 100.53, 90.00 |
Refinement procedure
Resolution | 27.870 - 2.000 |
R-factor | 0.1848 |
Rwork | 0.179 |
R-free | 0.23520 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.935 |
Data reduction software | CrysalisPro (1.171.40.73a) |
Data scaling software | CrysalisPro (1.171.40.73a) |
Phasing software | PHENIX (1.19.1_4122) |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.870 | 2.072 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.089 | 0.302 |
Rmeas | 0.101 | 0.339 |
Rpim | 0.045 | 0.153 |
Number of reflections | 17820 | 1750 |
<I/σ(I)> | 14.69 | 3.85 |
Completeness [%] | 99.7 | 99.6 |
Redundancy | 4.9 | 4.7 |
CC(1/2) | 0.996 | 0.906 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.6 | 293 | 0.2 M BIS-TRIS, pH 6.6, 20% polyethylene glycol 4,000 |