4B77
Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-09-29 |
| Detector | RIGAKU CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.885, 75.636, 104.613 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.600 - 1.800 |
| R-factor | 0.19783 |
| Rwork | 0.195 |
| R-free | 0.24828 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.487 |
| 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] | 24.510 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.060 | 0.510 |
| Number of reflections | 34894 | |
| <I/σ(I)> | 13.3 | 2 |
| Completeness [%] | 97.2 | 92.7 |
| Redundancy | 2.7 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7 |
