4B78
Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
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 | 2011-09-26 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.697, 74.107, 104.739 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.500 |
R-factor | 0.20762 |
Rwork | 0.206 |
R-free | 0.23412 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.586 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.460 | 1.540 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.070 | 0.550 |
Number of reflections | 60068 | |
<I/σ(I)> | 8.6 | 1.9 |
Completeness [%] | 99.7 | 100 |
Redundancy | 3.5 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | pH 7 |