3L5D
Structure of BACE Bound to SCH723873
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2003-07-22 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.233, 89.222, 130.599 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.630 - 1.750 |
| Rwork | 0.199 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.784 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.630 | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
| Rmerge | 0.074 | 0.035 | 0.572 |
| Number of reflections | 110768 | ||
| <I/σ(I)> | 8.2 | ||
| Completeness [%] | 99.8 | 98.6 | 99.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Hanging Drop | 277 | Hanging Drop, temperature 277K |
