4JP9
Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-02-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.91 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 75.295, 103.943, 99.996 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.250 - 1.800 |
| R-factor | 0.18855 |
| Rwork | 0.187 |
| R-free | 0.22084 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oah |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.102 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.054 | 0.097 |
| Number of reflections | 36648 | |
| <I/σ(I)> | 14.54 | 8 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7.12 | 7.24 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 16% PEG3K, 0.1M NaAcetate, 5% DMSO , pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
