2P83
Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2001-06-30 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.960, 103.350, 101.010 |
| Unit cell angles | 90.00, 104.12, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.500 |
| Rwork | 0.207 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.529 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 5.380 | 2.500 |
| Rmerge | 0.061 | 0.038 | 0.333 |
| Number of reflections | 50632 | ||
| <I/σ(I)> | 10.9 | ||
| Completeness [%] | 87.4 | 98.1 | 79.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.6 | 293 | 1.0M ammonium phosphate, 0.1M ammonium citrate , pH 5.6, VAPOR DIFFUSION, temperature 293K |
