8ZQ8
SARS-Cov-2 3CL protease in complex with macrocyclic inhibitor CG-1039
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 | 2021-11-08 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54187 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.390, 52.950, 45.420 |
| Unit cell angles | 90.00, 103.51, 90.00 |
Refinement procedure
| Resolution | 26.500 - 1.770 |
| R-factor | 0.1696 |
| Rwork | 0.167 |
| R-free | 0.22256 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.648 |
| Data reduction software | iMOSFLM |
| Data scaling software | pointless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.500 | 1.833 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Number of reflections | 23834 | 2152 |
| <I/σ(I)> | 19.89 | |
| Completeness [%] | 91.6 | |
| Redundancy | 2.7 | |
| CC(1/2) | 0.995 | 0.875 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2 M LiCl, 0.1 M Bis-Tris pH 6.5, 13%(w/v) polyethylene glycol 8000 |
