3U6A
Rational Design and Synthesis of Aminopiperazinones as Beta Secretase (BACE) Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 77 |
| Detector technology | PIXEL |
| Collection date | 2010-10-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 225.300, 104.450, 66.760 |
| Unit cell angles | 90.00, 102.66, 90.00 |
Refinement procedure
| Resolution | 38.023 - 2.199 |
| R-factor | 0.1885 |
| Rwork | 0.187 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.154 |
| Refinement software | PHENIX ((phenix.refine: 1.7.1_743)) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 2.200 |
| Number of reflections | 73495 |
| Completeness [%] | 91.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 293 | 100mM Sodium Citrate pH 5.4-6.0, 200mM NH4I, 16% PEG5000mme, VAPOR DIFFUSION, temperature 293K |
