7QB4
Mus Musculus Acetylcholinesterase in complex with 7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX IV BEAMLINE BioMAX |
Synchrotron site | MAX IV |
Beamline | BioMAX |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-23 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9797 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 79.406, 111.048, 227.092 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.191 - 2.500 |
R-factor | 0.184851813327 |
Rwork | 0.184 |
R-free | 0.21699 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1j06 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.730 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.191 | 2.589 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.274 | 1.630 |
Number of reflections | 70307 | 6926 |
<I/σ(I)> | 9.05 | |
Completeness [%] | 99.2 | |
Redundancy | 6.7 | |
CC(1/2) | 0.891 | 0.676 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 277 | 30% (v/v) polyethylene glycol 750 monomethylether, 100 mM HEPES, pH 7.1 |