2ZJH
Crystal structure of the human BACE1 catalytic domain in complex with N-(1-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 | 2004-02-10 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 103.596, 103.596, 168.741 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.600 |
| R-factor | 0.22893 |
| Rwork | 0.227 |
| R-free | 0.26859 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2p8h |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.964 |
| 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 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.111 | 0.432 |
| Number of reflections | 16879 | |
| <I/σ(I)> | 10.8 | |
| Completeness [%] | 99.0 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | 0.1M Bis-Tris pH 6.5, 0.1M sodium chloride, 1.5M ammonium sulfate, 7.0 mg/ml Beta-secretase 1 , VAPOR DIFFUSION, SITTING DROP, temperature 295K |
