5HDZ
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-10-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.303, 89.914, 131.554 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.260 - 1.490 |
| R-factor | 0.1947 |
| Rwork | 0.194 |
| R-free | 0.20680 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 131.554 |
| High resolution limit [Å] | 1.490 |
| Total number of observations | 1089154 |
| Number of reflections | 164629 |
| <I/σ(I)> | 11.6 |
| Completeness [%] | 98.7 |
| Redundancy | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes |
