3IVI
Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Detector technology | CCD |
| Collection date | 2004-08-06 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.711, 104.480, 100.616 |
| Unit cell angles | 90.00, 104.83, 90.00 |
Refinement procedure
| Resolution | 95.350 - 2.200 |
| R-factor | 0.1964 |
| Rwork | 0.195 |
| R-free | 0.22893 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.428 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.25) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 95.350 | 2.257 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 79205 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 289 | 0.1 M sodium acetate pH 4.5, 20% PEG200 Compound was added to give a final molar access of compound:protein of 2.5:1, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
