3FKT
Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor
Replaces: 3E3WExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 103.743, 128.042, 76.768 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.990 - 1.900 |
| R-factor | 0.18332 |
| Rwork | 0.182 |
| R-free | 0.21663 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tqf |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.438 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CCP4 (Package) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 40623 | |
| <I/σ(I)> | 2.4 | |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 6.8 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5 | 293 | 1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K, PH 7.50. Crystals were grown with L124671 and spiropiperdine iminoh was back soaked in the crystal at pH 5.0, pH 5.00 |
