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 |