5F00
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-[3-[(3-chloro-8-quinolyl)amino]phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-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 | 2009-07-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 103.504, 103.504, 169.212 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.820 - 1.950 |
| R-factor | 0.22253 |
| Rwork | 0.220 |
| R-free | 0.26344 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.369 |
| Data reduction software | XDS |
| Data scaling software | XPREP |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.820 | 2.050 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.374 | |
| Number of reflections | 36938 | |
| <I/σ(I)> | 20.49 | 2.79 |
| Completeness [%] | 99.5 | 99.5 |
| Redundancy | 11.3 | 10.72 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 2.5M SODIUM FORMATE, 100MM HEPES |
