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 |
