4K8S
Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E DW |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-07-15 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.841, 102.563, 101.318 |
| Unit cell angles | 90.00, 105.24, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.390 |
| R-factor | 0.2125 |
| Rwork | 0.210 |
| R-free | 0.26031 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.844 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 25.000 |
| High resolution limit [Å] | 2.390 |
| Number of reflections | 63742 |
| Completeness [%] | 82.0 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | Well buffer is equal volume 1.7 M NaH2PO4 and 0.9M K2HPO4., pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
