4B72
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 | IMAGE PLATE |
| Collection date | 2011-12-13 |
| Detector | RIGAKU R-AXIS HTC |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.990, 75.150, 104.610 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.590 - 1.600 |
| R-factor | 0.1977 |
| Rwork | 0.196 |
| R-free | 0.22900 |
| 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] | 29.590 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.040 | 0.480 |
| Number of reflections | 41712 | |
| <I/σ(I)> | 12.5 | 1.7 |
| Completeness [%] | 84.0 | 74.4 |
| Redundancy | 2.3 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7 |
