2G94
Crystal structure of beta-secretase bound to a potent and highly selective inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-09-19 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 86.628, 131.024, 88.236 |
| Unit cell angles | 90.00, 97.39, 90.00 |
Refinement procedure
| Resolution | 46.380 - 1.860 |
| R-factor | 0.199 |
| Rwork | 0.199 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fkn |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.500 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.380 | 1.930 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Rmerge | 0.068 | 0.335 |
| Number of reflections | 161086 | |
| <I/σ(I)> | 17.5 | 3.4 |
| Completeness [%] | 98.6 | 93.7 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 290 | Apo enzyme crystal was obtained at 15% PEG 8000, PH 6.5 in Sodium Cacodylate buffer. The apo enzyme crystal was soaked in concentrated inhibitor solution to make the enzyme/inhibitor complex crystal for X-ray data collection, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
