8CAJ
Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-10-19 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.784, 53.524, 45.468 |
| Unit cell angles | 90.00, 99.91, 90.00 |
Refinement procedure
| Resolution | 44.830 - 2.200 |
| Rwork | 0.261 |
| R-free | 0.36450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.448 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.830 | 2.270 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 13861 | 1191 |
| <I/σ(I)> | 5.4 | |
| Completeness [%] | 98.8 | |
| Redundancy | 3.5 | |
| CC(1/2) | 0.997 | 0.527 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 0.2M Ammonium chloride, 0.1M Tris pH8.0, 20% w/vPEG 6000 |
