8CAJ
Crystal structure of SARS-CoV-2 Mpro-E166V mutant in complex with 13b-K
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 | 2022-10-19 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 115.784, 53.524, 45.468 |
Unit cell angles | 90.00, 99.91, 90.00 |
Refinement procedure
Resolution | 44.830 - 2.200 |
Rwork | 0.261 |
R-free | 0.36450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6y2e |
RMSD bond length | 0.005 |
RMSD bond angle | 1.448 |
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] | 44.830 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Number of reflections | 13861 | 1191 |
<I/σ(I)> | 5.4 | |
Completeness [%] | 98.8 | |
Redundancy | 3.5 | |
CC(1/2) | 0.997 | 0.527 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 0.2M Ammonium chloride, 0.1M Tris pH8.0, 20% w/vPEG 6000 |