3BUG
BACE-1 complexed with compound 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MAR CCD 165 mm |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 103.500, 103.500, 167.625 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.390 - 2.500 |
| R-factor | 0.22645 |
| Rwork | 0.225 |
| R-free | 0.26406 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.142 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 18571 | |
| <I/σ(I)> | 27.679 | 6.425 |
| Completeness [%] | 97.8 | 99.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 2.5M SODIUM FORMATE, 100MM HEPES, pH 7.00, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
