8K6B
Crystal structure of SARS-CoV-2 3CLpro M49K/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 | 2021-11-13 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.541 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 51.582, 80.113, 90.317 |
Unit cell angles | 90.00, 96.87, 90.00 |
Refinement procedure
Resolution | 29.870 - 1.500 |
R-factor | 0.1966 |
Rwork | 0.196 |
R-free | 0.20840 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.839 |
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] | 29.870 | 1.554 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.049 | 1.120 |
Rmeas | 0.051 | 1.220 |
Rpim | 0.015 | 0.476 |
Number of reflections | 58288 | 5781 |
<I/σ(I)> | 28.44 | 1.57 |
Completeness [%] | 99.9 | 99.53 |
Redundancy | 10.2 | 6.3 |
CC(1/2) | 1.000 | 0.749 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 293 | 0.2 M BIS-TRIS propane, pH 7.3, 20% polyethylene glycol 4,000 |