3S7L
Pyrazolyl and Thienyl Aminohydantoins as Potent BACE1 Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-01-20 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 72.835, 103.749, 50.411 |
| Unit cell angles | 90.00, 94.82, 90.00 |
Refinement procedure
| Resolution | 19.950 - 2.162 |
| R-factor | 0.1771 |
| Rwork | 0.174 |
| R-free | 0.22730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.266 |
| 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 | 2.239 |
| High resolution limit [Å] | 2.162 | 2.162 |
| Number of reflections | 17193 | |
| Completeness [%] | 87.0 | 17 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 291 | 10-15% PEG 3350, 100 mM NaAcetate pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
