4I11
Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 180 |
| Detector technology | CCD |
| Collection date | 2010-10-23 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 75.055, 104.383, 100.680 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.340 - 1.890 |
| R-factor | 0.21845 |
| Rwork | 0.215 |
| R-free | 0.27803 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.838 |
| Data reduction software | d*TREK |
| Data scaling software | CrystalClear |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.340 | 1.939 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Number of reflections | 36445 | |
| Completeness [%] | 99.0 | 99 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 5.3 | 277 | 9% PEG 8000, 100mM sodium acetate and 10mM ZnCl2, pH 5.3, EVAPORATION, temperature 277K |
