4I12
Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-10-24 |
| Detector | RIGAKU RAXIS HTC |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 75.458, 103.122, 98.835 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.850 - 1.780 |
| R-factor | 0.231 |
| Rwork | 0.228 |
| R-free | 0.28300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.110 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.850 | 1.840 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Number of reflections | 35673 | |
| Completeness [%] | 95.7 | 96.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.3 | 277 | 9% PEG 8000, 100mM sodium acetate , 10mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 5.3 |
