7VU6
The crystal structure of SARS-CoV-2 3CL protease in complex with compound 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-04-30 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.468, 99.229, 58.883 |
| Unit cell angles | 90.00, 108.05, 90.00 |
Refinement procedure
| Resolution | 55.990 - 1.800 |
| R-factor | 0.2267 |
| Rwork | 0.224 |
| R-free | 0.27900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.796 |
| Data reduction software | CrysalisPro |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.990 | 28.680 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.060 | 0.019 | 0.429 |
| Rmeas | 0.067 | 0.022 | 0.513 |
| Rpim | 0.029 | 0.275 | |
| Number of reflections | 56021 | 459 | 3348 |
| <I/σ(I)> | 20.5 | ||
| Completeness [%] | 99.8 | 96.6 | 100 |
| Redundancy | 5.2 | 5.3 | 3.4 |
| CC(1/2) | 0.997 | 0.999 | 0.808 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M BIS-TRIS pH 6.5, 2.0 M Ammonium sulfate |
