4B05
Preclinical characterization of AZD3839, a novel clinical candidate BACE1 inhibitor for the treatment of Alzheimer Disease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-03-02 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.529, 76.533, 104.161 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.330 - 1.800 |
| R-factor | 0.1796 |
| Rwork | 0.178 |
| R-free | 0.21520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PREVIOUSLY SOLVED IN-HOUSE BACE1 STRUCTURE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.300 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.050 | 0.490 |
| Number of reflections | 35173 | |
| <I/σ(I)> | 20.8 | 2.3 |
| Completeness [%] | 97.9 | 94.1 |
| Redundancy | 3.4 | 3.3 |
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 |
