9LVT
Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 173 |
| Detector technology | PIXEL |
| Collection date | 2021-07-29 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.013, 99.052, 58.765 |
| Unit cell angles | 90.00, 108.16, 90.00 |
Refinement procedure
| Resolution | 28.440 - 1.900 |
| R-factor | 0.19737 |
| Rwork | 0.195 |
| R-free | 0.23713 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.647 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.440 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.059 | 0.388 |
| Rmeas | 0.066 | 0.460 |
| Rpim | 0.028 | 0.241 |
| Total number of observations | 10586 | |
| Number of reflections | 47788 | 3179 |
| <I/σ(I)> | 21.3 | 3.6 |
| Completeness [%] | 99.6 | |
| Redundancy | 5.5 | 3.3 |
| CC(1/2) | 0.998 | 0.763 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Sodium chloride, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350 |
