2PH8
Crystal Structure of Human Beta Secretase Complexed with inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-03-15 |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 103.811, 128.523, 76.276 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.700 |
| R-factor | 0.18596 |
| Rwork | 0.185 |
| R-free | 0.20387 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tqf |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.215 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC (5.2.0019) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 56340 | |
| <I/σ(I)> | 36.3 | 3.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.2 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | Crystals were grown with L124671 and inhibitor was back soaked in the crystal at pH 5.0. 1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, pH 7.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
