9VS1
Crystal structure of SARS-CoV-2 3CL protease in complex with compound 15
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 | 2021-06-28 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.801, 98.639, 59.655 |
| Unit cell angles | 90.00, 108.42, 90.00 |
Refinement procedure
| Resolution | 56.600 - 1.700 |
| R-factor | 0.17803 |
| Rwork | 0.176 |
| R-free | 0.22316 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.017 |
| 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] | 56.600 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.046 | 0.384 |
| Rmeas | 0.051 | 0.451 |
| Rpim | 0.021 | 0.231 |
| Total number of observations | 12935 | |
| Number of reflections | 67242 | 3545 |
| <I/σ(I)> | 18.4 | 3.1 |
| Completeness [%] | 100.0 | |
| Redundancy | 5 | 3.6 |
| CC(1/2) | 0.999 | 0.868 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.05M Calcium chloride dihydrate, 0.1M BIS-TRIS pH 6.5, 30% v/v Polyethylene glycol monomethyl ether 550 |
