8CA8
Crystal structure of SARS-CoV-2 Mpro-H172Y mutant, free enzyme
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 | C 1 2 1 |
| Unit cell lengths | 113.398, 54.273, 45.021 |
| Unit cell angles | 90.00, 100.78, 90.00 |
Refinement procedure
| Resolution | 44.230 - 2.000 |
| Rwork | 0.208 |
| R-free | 0.27120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.621 |
| 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] | 44.230 | 2.072 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 18059 | 1839 |
| <I/σ(I)> | 12 | 1.34 |
| Completeness [%] | 98.7 | |
| Redundancy | 4.9 | |
| CC(1/2) | 0.999 | 0.527 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.1M Bis Tris Propane pH 6.5, 0.2 MSodium acetate trihydrate, 20 % w/vPEG 3350, 10% v/vEthylene glycol |
