2ZJL
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 180 |
Detector technology | CCD |
Collection date | 2004-04-24 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.08 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 104.091, 104.091, 167.980 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.100 |
R-factor | 0.25951 |
Rwork | 0.258 |
R-free | 0.29051 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2p8h |
RMSD bond length | 0.006 |
RMSD bond angle | 0.946 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.170 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.065 | 0.339 |
Number of reflections | 31523 | |
Completeness [%] | 98.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | 0.1M sodium cacodylate pH 6.5, 1.26M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 295K |