8AIV
Mpro of SARS COV-2 in complex with the MG-100 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 | 45.836, 63.408, 103.374 |
Unit cell angles | 90.00, 91.10, 90.00 |
Refinement procedure
Resolution | 40.060 - 2.600 |
Rwork | 0.181 |
R-free | 0.25170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
RMSD bond length | 0.008 |
RMSD bond angle | 1.594 |
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] | 40.060 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Number of reflections | 18139 | 1763 |
<I/σ(I)> | 8 | |
Completeness [%] | 98.3 | |
Redundancy | 3.5 | |
CC(1/2) | 0.989 | 0.721 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.02 M sodium/potassium phosphate, 0.1 M Bis Tris propane pH6.5, 20 % w/v PEG 3350 |