5HD0
BACE-1 in complex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoropyrimidin-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 | 2006-07-21 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.380, 89.680, 131.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.960 - 1.650 |
| R-factor | 0.2048 |
| Rwork | 0.203 |
| R-free | 0.23020 |
| 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 | 1.680 |
| High resolution limit [Å] | 1.650 | 4.460 | 1.650 |
| Rmerge | 0.069 | 0.039 | 0.500 |
| Total number of observations | 656422 | ||
| Number of reflections | 122483 | ||
| <I/σ(I)> | 8.8 | 27.8 | 2.9 |
| Completeness [%] | 99.4 | 96.2 | 99.9 |
| Redundancy | 5.4 | 5.1 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 20% PEG 3350, 200mM K/Na tatrate, 100mM Hepes, pH 7.0 |
