3IXK
Potent beta-secretase 1 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-09-06 |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.838, 103.075, 100.499 |
| Unit cell angles | 90.00, 103.32, 90.00 |
Refinement procedure
| Resolution | 40.260 - 2.500 |
| R-factor | 0.232 |
| Rwork | 0.229 |
| R-free | 0.28200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dm6 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.992 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 97.590 | 2.560 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 53317 | |
| Completeness [%] | 99.7 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 299 | 16% PEG8000, 0.1M citrate, 0.3M lithium sulphate, 0.1M sodium chloride, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 299K |
