9LVV
Crystal structure of SARS-CoV-2 3CL protease in complex with compound 17 (S-892216)
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 | 2022-06-17 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 44.455, 53.730, 114.307 |
| Unit cell angles | 90.00, 98.88, 90.00 |
Refinement procedure
| Resolution | 27.720 - 1.900 |
| R-factor | 0.19376 |
| Rwork | 0.191 |
| R-free | 0.24172 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.773 |
| 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] | 27.720 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.045 | 0.206 |
| Rmeas | 0.052 | 0.261 |
| Rpim | 0.024 | 0.157 |
| Total number of observations | 3589 | |
| Number of reflections | 21030 | 1398 |
| <I/σ(I)> | 18.3 | 5.2 |
| Completeness [%] | 99.6 | |
| Redundancy | 4.2 | 2.6 |
| CC(1/2) | 0.998 | 0.755 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Lithium sulfate monohydrate, 20% w/v Polyethylene glycol 3,350 |
