5HE4
BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-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 | 2006-06-13 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.390, 89.370, 131.240 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.900 - 1.530 |
| R-factor | 0.204 |
| Rwork | 0.203 |
| R-free | 0.22170 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| 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 | 1.560 |
| High resolution limit [Å] | 1.530 | 4.140 | 1.530 |
| Rmerge | 0.064 | 0.038 | 0.526 |
| Total number of observations | 710929 | ||
| Number of reflections | 151652 | ||
| <I/σ(I)> | 9.5 | 26.7 | 2.8 |
| Completeness [%] | 98.7 | 98.5 | 97.2 |
| Redundancy | 4.7 | 4.8 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes |
