4EXG
Design and synthesis of potent hydroxyethylamine (hea) bace-1 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Detector technology | CCD |
| Collection date | 2010-01-28 |
| Detector | ADSC QUANTUM 1 |
| Wavelength(s) | 1.072 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.223, 76.371, 104.377 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.630 - 1.800 |
| R-factor | 0.1808 |
| Rwork | 0.178 |
| R-free | 0.22740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.188 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 63.630 |
| High resolution limit [Å] | 1.800 |
| Rmerge | 0.059 |
| Number of reflections | 29977 |
| Completeness [%] | 94.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5 | 299 | 16%PEG1000,0.1 M NAacetate,5 % Glycerol, pH 5.0, VAPOR DIFFUSION, temperature 299K |
