4AZY
Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-08-20 |
| Detector | RIGAKU HTC |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.540, 76.390, 104.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.870 - 1.790 |
| R-factor | 0.1775 |
| Rwork | 0.176 |
| R-free | 0.21050 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | PREVIOUSLY DETERMINED BACE1 STRUCTURE BASED ON PDB ENTRY 1FKN |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.11.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.870 | 1.840 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.040 | 0.260 |
| Number of reflections | 36601 | |
| <I/σ(I)> | 20.6 | 4.5 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.4 | 3.4 |
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 |
