3K5D
Crystal Structure of BACE-1 in complex with AHM178
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 105 |
Detector technology | CCD |
Collection date | 2002-06-06 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.98030 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.547, 101.299, 102.218 |
Unit cell angles | 90.00, 104.16, 90.00 |
Refinement procedure
Resolution | 71.390 - 2.900 |
R-factor | 0.204 |
Rwork | 0.202 |
R-free | 0.23800 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.004 |
RMSD bond angle | 0.800 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | CNX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.000 | 3.000 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.109 | 0.480 |
Number of reflections | 36226 | |
<I/σ(I)> | 7.6 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 292 | Crystals were grown from 12% (w/v) PEG 8,000, 0.1M KCl, 5% glycerol. Protein stock was 12.7mg/ml BACE in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 2-fold excess of compound added from a 50mM stock solution in DMSO (0.55% DMSO in drop). Before mounting, the crystals were briefly transferred to a cryo-protectant solution containing 12% (w/v) PEG 8,000, 0.5M KCl, 15% glycerol., VAPOR DIFFUSION, HANGING DROP, temperature 292K |