8CAC
Crystal structure of SARS-CoV-2 Mpro-H172Y 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 | 2022-06-17 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.003 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.032, 101.709, 103.205 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.061 - 2.130 |
| Rwork | 0.212 |
| R-free | 0.27190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.504 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.061 | 2.230 |
| High resolution limit [Å] | 2.130 | 2.150 |
| Number of reflections | 40658 | 3883 |
| <I/σ(I)> | 9.71 | 0.94 |
| Completeness [%] | 99.8 | 99.79 |
| Redundancy | 7.5 | |
| CC(1/2) | 0.998 | 0.587 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | Bis-Tris, Potassium citrate tribasic monohydrate, PEG 3350, Ethylene glycol |
