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 |