6FSE
Mus musculus acetylcholinesterase in complex with 1-(4-(4-Ethylpiperazin-1-yl)piperidin-1-yl)-2-((4'-methoxy-[1,1'-biphenyl]-4-yl)oxy)ethanone dihydrochloride (15)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 273.15 |
Detector technology | CCD |
Collection date | 2016-11-08 |
Detector | RAYONIX SX-165mm |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 79.525, 111.885, 226.535 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.131 - 2.700 |
R-factor | 0.2044 |
Rwork | 0.204 |
R-free | 0.24300 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1j06 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.606 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.131 | 2.796 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.098 | 0.600 |
Rmeas | 0.107 | 0.651 |
Number of reflections | 55911 | 5509 |
<I/σ(I)> | 14.6 | 3.13 |
Completeness [%] | 99.0 | 99 |
Redundancy | 6.6 | 6.7 |
CC(1/2) | 0.998 | 0.913 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | PEG 750, Hepes buffer |