2ZJK
Crystal structure of the human BACE1 catalytic domain in complex with 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-mercapto-propyl)-amide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 180 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-02-24 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 233.149, 108.546, 64.091 |
| Unit cell angles | 90.00, 103.34, 90.00 |
Refinement procedure
| Resolution | 20.000 - 3.000 |
| R-factor | 0.249 |
| Rwork | 0.247 |
| R-free | 0.29316 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2p8h |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.916 |
| 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 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.104 | 0.555 |
| Number of reflections | 37401 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | 0.1M Bis-Tris pH 5.5, 0.2M lithium sulfate monohydrate, 25% w/v polyethylene glycol 3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
