22DR
Crystal structure of SARS-CoV-2 3CL protease in complex with compound 7c
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] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-11 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.950, 98.845, 58.961 |
| Unit cell angles | 90.00, 108.32, 90.00 |
Refinement procedure
| Resolution | 55.970 - 1.900 |
| R-factor | 0.20102 |
| Rwork | 0.198 |
| R-free | 0.24942 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.837 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.970 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.057 | 0.403 |
| Rmeas | 0.063 | 0.477 |
| Rpim | 0.026 | 0.247 |
| Total number of observations | 10854 | |
| Number of reflections | 47935 | 3213 |
| <I/σ(I)> | 17.2 | 3 |
| Completeness [%] | 100.0 | |
| Redundancy | 5.3 | 3.4 |
| CC(1/2) | 0.999 | 0.878 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M Potassium thiocyanate, 30% w/v Polyethylene glycol monomethyl ether 2000 |
