4I1C
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 | 2011-09-21 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 75.163, 103.068, 97.984 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.650 - 2.000 |
| R-factor | 0.21024 |
| Rwork | 0.207 |
| R-free | 0.26231 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.006 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.652 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 24989 | |
| Completeness [%] | 96.1 | 88.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.3 | 277 | 9% PEG 8000, 100mM sodium acetate , 10mM ZnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 5.3 |
