2F3F
Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-12-03 |
Detector | MARRESEARCH |
Wavelength(s) | 0.97840 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.250, 103.202, 100.997 |
Unit cell angles | 90.00, 103.03, 90.00 |
Refinement procedure
Resolution | 63.290 - 2.300 |
R-factor | 0.192 |
Rwork | 0.190 |
R-free | 0.22000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.000 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNX (2002) |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.000 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.097 | 0.407 |
Number of reflections | 72219 | |
<I/σ(I)> | 10.7 | |
Completeness [%] | 99.8 | 100 |
Redundancy | 3.9 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 292 | 1.0M ammonium sulfate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K |