8K68
Crystal structure of SARS-CoV-2 3CLpro M49K 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 | 51.526, 81.617, 90.215 |
| Unit cell angles | 90.00, 96.94, 90.00 |
Refinement procedure
| Resolution | 30.160 - 1.500 |
| R-factor | 0.1948 |
| Rwork | 0.194 |
| R-free | 0.20530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.168 |
| 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] | 30.160 | 1.554 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.060 | 1.044 |
| Rmeas | 0.063 | |
| Rpim | 0.018 | 0.436 |
| Number of reflections | 59233 | 5920 |
| <I/σ(I)> | 24.16 | 1.68 |
| Completeness [%] | 99.6 | 99.41 |
| Redundancy | 10.1 | 6.4 |
| CC(1/2) | 1.000 | 0.869 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.2 M BIS-TRIS, pH 6.0, 20% w/v polyethylene glycol 4,000 |
