4ACX
Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 23
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-02-19 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.009, 76.326, 104.730 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.640 - 2.000 |
| R-factor | 0.2009 |
| Rwork | 0.199 |
| R-free | 0.23840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PREVIOUSLY DETERMINED BACE-1 STRUCTURE |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.020 |
| 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] | 43.600 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.100 | 0.400 |
| Number of reflections | 25609 | |
| <I/σ(I)> | 10.1 | 2.7 |
| Completeness [%] | 93.6 | 99.6 |
| Redundancy | 3.1 | 3.1 |
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 |
