3IXJ
Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.913, 102.705, 100.417 |
| Unit cell angles | 90.00, 103.42, 90.00 |
Refinement procedure
| Resolution | 62.990 - 2.200 |
| R-factor | 0.213 |
| Rwork | 0.212 |
| R-free | 0.24300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.128 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.994 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.099 | 0.310 |
| Number of reflections | 82125 | |
| <I/σ(I)> | 6.2 | 2.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5 | 299 | 16% PEG 8000, 0.1M CITRATE, 0.3M LITHIUM SULFATE, 0.1M SODIUM CHLORIDE, pH 5.0, VAPOR DIFFUSION, temperature 299K |
