4B1D
New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-12 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.806, 75.915, 104.533 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.720 - 1.950 |
| R-factor | 0.1887 |
| Rwork | 0.187 |
| R-free | 0.22480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.720 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.070 | 0.430 |
| Number of reflections | 28448 | |
| <I/σ(I)> | 14.8 | 2.5 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7 |
