5I3Y
Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-07-11 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.788, 102.788, 170.300 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.150 |
| R-factor | 0.2014 |
| Rwork | 0.200 |
| R-free | 0.23770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w50 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.252 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.230 |
| High resolution limit [Å] | 2.150 | 4.630 | 2.150 |
| Rmerge | 0.135 | 0.040 | |
| Number of reflections | 29605 | ||
| <I/σ(I)> | 14.3 | 2.15 | |
| Completeness [%] | 99.8 | 98.7 | 100 |
| Redundancy | 10.8 | 10.1 | 10.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 298 | 1.5 M ammonium sulfate, 0.2 M lithium chloride, 0.1 M bis-tris (pH 5.5) |
