7QAK
Mus Musculus Acetylcholinesterase in complex with 7-[(4-{[benzyl(methyl)amino]methyl}benzyl)oxy]-4-(hydroxymethyl)-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 | 2017-06-22 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9797 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 78.453, 112.710, 226.704 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.020 - 2.600 |
R-factor | 0.190581423579 |
Rwork | 0.190 |
R-free | 0.22362 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1j06 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.695 |
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] | 49.020 | 2.693 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.074 | 0.585 |
Number of reflections | 62618 | 6183 |
<I/σ(I)> | 20.13 | |
Completeness [%] | 99.6 | |
Redundancy | 6.7 | |
CC(1/2) | 0.997 | 0.989 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 30% (v/v) polyethylene glycol 750 monomethylether, 100 mM HEPES, pH 7.1 |