4H3G
Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2006-07-25 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.390, 90.030, 131.555 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.810 - 1.850 |
| Rwork | 0.193 |
| R-free | 0.22750 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.462 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 1.890 |
| High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
| Rmerge | 0.078 | 0.042 | 0.509 |
| Number of reflections | 86644 | ||
| <I/σ(I)> | 7.6 | ||
| Completeness [%] | 99.3 | 96.2 | 100 |
| Redundancy | 5.5 | 5.1 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | VAPOR DIFFUSION, HANGING DROP, temperature 277K |
