8AIU
Mpro of SARS COV-2 in complex with the MG-97 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 | 2021-12-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.779, 63.659, 103.646 |
| Unit cell angles | 90.00, 91.06, 90.00 |
Refinement procedure
| Resolution | 42.193 - 1.997 |
| Rwork | 0.161 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.642 |
| 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] | 42.193 | 2.070 |
| High resolution limit [Å] | 1.997 | 2.000 |
| Number of reflections | 38735 | 3871 |
| <I/σ(I)> | 14.9 | |
| Completeness [%] | 95.7 | 95.5 |
| Redundancy | 3.6 | |
| CC(1/2) | 0.997 | 0.976 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1M Bis Tris Propane pH 6.50, 2M Sodium formate, 20% w/vPEG 3350, 10% v/vEthylene glycol |
