4DI2
Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-05-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.704, 104.765, 101.557 |
| Unit cell angles | 90.00, 103.87, 90.00 |
Refinement procedure
| Resolution | 49.330 - 2.000 |
| R-factor | 0.19657 |
| Rwork | 0.195 |
| R-free | 0.22948 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3duy |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.125 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
| Rmerge | 0.067 | 0.045 | 0.546 |
| Number of reflections | 113395 | ||
| <I/σ(I)> | 12.9 | ||
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 3.8 | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 16% polyethylene glycol 8000, 0.1 M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
