4I0Z
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] | 100 |
| Detector technology | CCD |
| Collection date | 2011-12-19 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 75.168, 103.852, 99.765 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.000 - 1.800 |
| R-factor | 0.20864 |
| Rwork | 0.206 |
| R-free | 0.24798 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.057 |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 1.880 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 33721 | |
| Completeness [%] | 92.3 | 53 |
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 |
