5HDV
BACE-1 incomplex with (7aR)-7a-(5-cyanothiophen-2-yl)-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 | 2007-03-01 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.410, 89.320, 131.280 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.890 - 1.710 |
| R-factor | 0.1834 |
| Rwork | 0.182 |
| R-free | 0.20400 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| 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 | 0.059 | 0.023 | 0.503 |
| Total number of observations | 435207 | ||
| Number of reflections | 108994 | ||
| <I/σ(I)> | 11.6 | 33 | 2.9 |
| Completeness [%] | 98.9 | 99.7 | 96.9 |
| Redundancy | 4 | 3.9 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 15% PEG 3350, 200mM Na/K tartrate, 100mM Hepes |
