9LVR
Crystal structure of SARS-CoV-2 3CL protease in complex with compound 1
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 | 2024-08-22 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.830, 101.249, 104.180 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.230 - 2.200 |
| R-factor | 0.22476 |
| Rwork | 0.223 |
| R-free | 0.26844 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.668 |
| 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] | 30.230 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.184 | 0.545 |
| Rmeas | 0.193 | 0.575 |
| Rpim | 0.058 | 0.180 |
| Total number of observations | 31669 | |
| Number of reflections | 37147 | 3177 |
| <I/σ(I)> | 9.1 | 3.7 |
| Completeness [%] | 99.9 | |
| Redundancy | 10.9 | 10 |
| CC(1/2) | 0.993 | 0.925 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.02 M Sodium/potassium phosphate 0.1 M Bis-Tris propane 7.5 20 % w/v PEG 3350 |
