2ZJI
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 180 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-12-06 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 103.306, 103.306, 168.014 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.300 |
| R-factor | 0.2355 |
| Rwork | 0.234 |
| R-free | 0.26376 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2p8h |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.883 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.078 | 0.357 |
| Number of reflections | 24184 | |
| Completeness [%] | 100.0 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 2.0M sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
