3QBH
Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-04-21 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97629 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.003, 103.062, 100.904 |
Unit cell angles | 90.00, 103.98, 90.00 |
Refinement procedure
Resolution | 80.000 - 2.240 |
R-factor | 0.2 |
Rwork | 0.197 |
R-free | 0.21900 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.006 |
RMSD bond angle | 1.300 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | CNX |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 80.000 | 80.000 | 2.330 |
High resolution limit [Å] | 2.240 | 12.200 | 2.240 |
Rmerge | 0.063 | 0.042 | 0.341 |
Number of reflections | 78093 | 386 | 8617 |
<I/σ(I)> | 18.6 | 32 | 6 |
Completeness [%] | 99.6 | 73.5 | 99 |
Redundancy | 7.6 | 5.5 | 7.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 292 | 1.0M Ammonium phosphate, 0.1M sodium citrate pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K |