8C9Q
Crystal structure of SARS-CoV-2 Mpro-Q189K 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 | 2022-08-23 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.003 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.671, 63.897, 103.519 |
| Unit cell angles | 90.00, 90.76, 90.00 |
Refinement procedure
| Resolution | 41.990 - 1.860 |
| Rwork | 0.219 |
| R-free | 0.26640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.529 |
| 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] | 41.990 | 1.926 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Number of reflections | 49699 | 4786 |
| <I/σ(I)> | 7.89 | 0.83 |
| Completeness [%] | 97.3 | 94.54 |
| Redundancy | 5 | 5.1 |
| CC(1/2) | 0.997 | 0.778 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1M PCTP, pH8.0, 25% w/vPEG 1500 |
