5HE7
BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
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 | 86.530, 89.270, 131.360 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.880 - 1.710 |
| R-factor | 0.1905 |
| Rwork | 0.190 |
| R-free | 0.21630 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| 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 | 1.740 |
| High resolution limit [Å] | 1.710 | 4.620 | 1.710 |
| Rmerge | 0.071 | 0.032 | 0.552 |
| Total number of observations | 542173 | ||
| Number of reflections | 106943 | ||
| <I/σ(I)> | 12 | 22.9 | 3 |
| Completeness [%] | 97.0 | 99.6 | 94.2 |
| Redundancy | 5.1 | 4.9 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes |
