4R5N
8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-03-14 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 75.290, 103.910, 100.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.070 - 1.800 |
| R-factor | 0.18846 |
| Rwork | 0.186 |
| R-free | 0.23034 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4n00 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.111 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.060 | 0.122 |
| Number of reflections | 35619 | |
| <I/σ(I)> | 14.4 | 7 |
| Completeness [%] | 97.1 | 81.4 |
| Redundancy | 6.8 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 290 | 16% PEG3K, 0.1M NaAcetate, 5% DMSO, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
