8AIQ
Mpro of SARS COV-2 in complex with the MG-87 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 | 2021-11-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.941, 63.773, 103.513 |
| Unit cell angles | 90.00, 91.25, 90.00 |
Refinement procedure
| Resolution | 45.972 - 2.190 |
| Rwork | 0.168 |
| R-free | 0.22290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.579 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.972 | 2.260 |
| High resolution limit [Å] | 2.190 | 2.190 |
| Rmerge | 0.133 | |
| Number of reflections | 30543 | 2906 |
| <I/σ(I)> | 10.9 | |
| Completeness [%] | 98.6 | |
| Redundancy | 6.9 | |
| CC(1/2) | 0.996 | 0.852 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.02 M sodium/potassium phosphate, 0.1 M Bis Tris propane pH8.5, 20 % w/v PEG 3350 |
