4EWO
Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-01-28 |
Detector | ADSC QUANTUM 1 |
Wavelength(s) | 1.072 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.072, 76.429, 104.187 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.600 - 1.800 |
R-factor | 0.1808 |
Rwork | 0.178 |
R-free | 0.22740 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.026 |
RMSD bond angle | 2.188 |
Data reduction software | MOSFLM |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 61.600 |
High resolution limit [Å] | 1.800 |
Number of reflections | 36204 |
Completeness [%] | 99.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5 | 299 | 16%PEG1000, 0.1 M NAacetate, 5 % Glycerol, pH 5.0, VAPOR DIFFUSION, temperature 299K |