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 |