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 |
