3S7M
Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Detector technology | CCD |
| Collection date | 2003-10-22 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 72.389, 103.979, 50.137 |
| Unit cell angles | 90.00, 94.90, 90.00 |
Refinement procedure
| Resolution | 19.982 - 2.200 |
| R-factor | 0.1856 |
| Rwork | 0.182 |
| R-free | 0.24460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.570 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 16466 | |
| Completeness [%] | 87.7 | 74.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
