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 |