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 |