5EZX
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH {(1R,2R)-2-[(R)-2-Amino-4-(4-difluoromethoxy-phenyl)-4,5-dihydro-oxazol-4-yl]-cyclopropyl}-(5-chloro-pyridin-3-yl)-methanone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.320, 102.320, 169.820 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.730 - 1.900 |
| R-factor | 0.20963 |
| Rwork | 0.208 |
| R-free | 0.23640 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.369 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0057) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.730 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.449 | |
| Number of reflections | 39244 | |
| <I/σ(I)> | 14.37 | 2.25 |
| Completeness [%] | 98.8 | 98.2 |
| Redundancy | 5.33 | 5.32 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2.5M SODIUM FORMATE, 100MM HEPES |
