8K67
Crystal structure of SARS-CoV-2 3CLpro M165V mutant
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-X |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-15 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.541 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 44.697, 53.628, 114.183 |
Unit cell angles | 90.00, 101.13, 90.00 |
Refinement procedure
Resolution | 28.010 - 2.200 |
R-factor | 0.2125 |
Rwork | 0.208 |
R-free | 0.25070 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.459 |
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] | 28.010 | 2.279 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.140 | 0.457 |
Rmeas | 0.166 | 0.536 |
Rpim | 0.087 | 0.277 |
Number of reflections | 13558 | 1331 |
<I/σ(I)> | 10.53 | 2.89 |
Completeness [%] | 99.4 | 98.95 |
Redundancy | 3.4 | 3.4 |
CC(1/2) | 0.968 | 0.337 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.1 | 293 | 0.2 M BICINE, pH 8.1, 20% polyethylene glycol 4,000 |