4B00
Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-27 |
| Detector | RIGAKU SATURN A200 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.956, 75.910, 104.646 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.080 - 1.830 |
| R-factor | 0.1756 |
| Rwork | 0.173 |
| R-free | 0.22580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PREVIOUSLY DETERMINED BACE1 STRUCTURE BASED ON PDB ENTRY 1FKN |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.080 | 1.930 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.050 | 0.450 |
| Number of reflections | 34330 | |
| <I/σ(I)> | 15 | 2.1 |
| Completeness [%] | 99.6 | 99.8 |
| Redundancy | 3 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5 | 11% PEG6K, 90 MM NAAC PH 5.0, 18 MM TRIS PH 8.5, 135 MM NACL |
