4ACU
Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-20 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.588, 76.372, 104.213 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.340 - 1.750 |
| R-factor | 0.1761 |
| Rwork | 0.174 |
| R-free | 0.21160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PREVIOUSLY DETERMINED BACE-1 STRUCTURE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| 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 | 1.800 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.040 | 0.430 |
| Number of reflections | 38789 | |
| <I/σ(I)> | 18.6 | 2.1 |
| Completeness [%] | 99.2 | 93.7 |
| Redundancy | 3.5 | 2.5 |
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. |
