8C9O
Crystal structure of SARS-CoV-2 Mpro-S144A 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] | 293 |
| Detector technology | PIXEL |
| Collection date | 2022-05-28 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.003 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.766, 99.689, 103.307 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.310 - 1.690 |
| Rwork | 0.198 |
| R-free | 0.23440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.654 |
| 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] | 49.310 | 1.760 |
| High resolution limit [Å] | 1.690 | 1.700 |
| Rmerge | 3.380 | |
| Number of reflections | 78872 | 7614 |
| <I/σ(I)> | 13.71 | |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 13.4 | |
| CC(1/2) | 0.999 | 0.426 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | Ethylene glycols, HEPES, PEG 500 MME, PEG 20000 |
