8AIZ
Mpro of SARS-CoV-2 in complex with the RK-68 inhibitor
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 | 2021-11-06 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.800, 52.800, 45.350 |
| Unit cell angles | 90.00, 103.08, 90.00 |
Refinement procedure
| Resolution | 47.668 - 1.992 |
| Rwork | 0.178 |
| R-free | 0.22390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.508 |
| 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] | 47.670 | 2.060 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Number of reflections | 17855 | 1281 |
| <I/σ(I)> | 13.1 | |
| Completeness [%] | 98.9 | |
| Redundancy | 6.8 | |
| CC(1/2) | 0.998 | 0.916 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.002 M zinc chloride, 0.1 M Tris 8.0, 20 % w/v PEG 6000 |
