2ZJM
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 180 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-10-11 |
| Detector | RIGAKU RAXIS V |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 103.645, 127.836, 76.561 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 6.000 - 1.900 |
| Rwork | 0.208 |
| R-free | 0.23000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2p8h |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.300 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | CNX (2005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.094 | 0.454 |
| Number of reflections | 40419 | |
| Completeness [%] | 100.0 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 295 | 0.1M HEPES (pH 7.5), 1.5M Li2SO4, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
