3CIB
Structure of BACE Bound to SCH727596
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9764 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.677, 89.435, 131.446 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.720 |
| Rwork | 0.188 |
| R-free | 0.21600 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.766 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.740 |
| High resolution limit [Å] | 1.710 | 1.710 |
| Rmerge | 0.080 | 0.487 |
| Number of reflections | 101347 | |
| <I/σ(I)> | 19 | 3.7 |
| Completeness [%] | 93.1 | 96.2 |
| Redundancy | 5.1 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | VAPOR DIFFUSION, HANGING DROP |
