4B0Q
Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known Binding Scaffold
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-07-01 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.571, 76.277, 103.939 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.020 - 1.870 |
| R-factor | 0.1797 |
| Rwork | 0.177 |
| R-free | 0.22450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 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] | 43.270 | 1.920 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.080 | 0.390 |
| Number of reflections | 31727 | |
| <I/σ(I)> | 12.5 | 2.6 |
| Completeness [%] | 99.1 | 93.5 |
| Redundancy | 3.2 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
