4YBI
Crystal structure of BACE with amino thiazine inhibitor LY2811376
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 | 2009-04-21 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | .97929 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.768, 90.786, 131.753 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.300 - 1.840 |
| R-factor | 0.1799 |
| Rwork | 0.179 |
| R-free | 0.22253 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.438 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.300 | 1.970 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.109 | 0.497 |
| Number of reflections | 90689 | |
| <I/σ(I)> | 7.7 | 3.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.5 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 277 | PEG8000, sodium cacodylate, ammonium sulfate |
