5HE5
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)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 | CCD |
| Collection date | 2010-06-10 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.458, 89.308, 131.437 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.890 - 1.550 |
| R-factor | 0.1858 |
| Rwork | 0.185 |
| R-free | 0.20120 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 1.580 |
| High resolution limit [Å] | 1.550 | 4.200 | 1.550 |
| Rmerge | 0.053 | 0.039 | 0.198 |
| Total number of observations | 800605 | ||
| Number of reflections | 147138 | ||
| <I/σ(I)> | 14.4 | 27.1 | 7.5 |
| Completeness [%] | 99.8 | 98 | 99.4 |
| Redundancy | 5.4 | 5 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes |
