9VF3
Spirooxindole inhibitor CG-1062 complexed with SARS-Cov-2 3CL protease
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2022-09-23 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54187 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.280, 53.720, 114.396 |
| Unit cell angles | 90.00, 100.52, 90.00 |
Refinement procedure
| Resolution | 28.134 - 1.964 |
| Rwork | 0.219 |
| R-free | 0.25970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.523 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.134 | 2.034 |
| High resolution limit [Å] | 1.964 | 1.964 |
| Number of reflections | 17882 | 1832 |
| <I/σ(I)> | 11.91 | |
| Completeness [%] | 92.0 | |
| Redundancy | 2.9 | |
| CC(1/2) | 0.996 | 0.897 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.2 M LiCl, 0.1 M Bis-Tris pH 6.5, 13%(w/v) polyethylene glycol 8000 |
