4X7I
Crystal Structure of BACE with amino thiazine inhibitor LY2886721
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-11 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.432, 89.773, 130.663 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 73.990 - 1.770 |
| R-factor | 0.17299 |
| Rwork | 0.173 |
| R-free | 0.20767 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.391 |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 130.000 |
| High resolution limit [Å] | 1.770 |
| Number of reflections | 99757 |
| <I/σ(I)> | 13.2 |
| Completeness [%] | 100.0 |
| Redundancy | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | PEG8000, sodium cacodylate, ammonium sulfate, pH 7.4 |
