5EZZ
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (4S)-4-[3-(5-chloro-3-pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5H-oxazol-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-25 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.670, 102.670, 170.120 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.840 - 2.100 |
| R-factor | 0.2065 |
| Rwork | 0.205 |
| R-free | 0.23957 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.265 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0035) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.840 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.501 | |
| Number of reflections | 29742 | |
| <I/σ(I)> | 13.16 | 2.07 |
| Completeness [%] | 99.6 | 97 |
| Redundancy | 10.57 | 10.11 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 2.5M SODIUM FORMATE, 100MM HEPES |
