3I25
Potent Beta-Secretase 1 hydroxyethylene Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-10-25 |
| Detector | ADSC QUANTUM 1 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.417, 102.483, 100.186 |
| Unit cell angles | 90.00, 103.53, 90.00 |
Refinement procedure
| Resolution | 79.160 - 2.100 |
| R-factor | 0.202 |
| Rwork | 0.200 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dm6 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.886 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 102.600 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.055 | 0.271 |
| Total number of observations | 390639 | |
| Number of reflections | 89314 | |
| <I/σ(I)> | 15.1 | 4.2 |
| Completeness [%] | 95.8 | 79.3 |
| Redundancy | 3 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5 | 299 | 16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, temperature 299K |
