4LXM
Crystal Structure of Human Beta Secretase in Complex with compound 12a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-04-09 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.99930 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 82.290, 104.447, 100.487 |
Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
Resolution | 16.670 - 2.300 |
R-factor | 0.196 |
Rwork | 0.194 |
R-free | 0.21800 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.005 |
RMSD bond angle | 0.800 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNX (2002) |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.088 | 0.055 | 0.451 |
Number of reflections | 73261 | ||
<I/σ(I)> | 7.9 | ||
Completeness [%] | 99.5 | 96.9 | 99.2 |
Redundancy | 14.8 | 13.8 | 14.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 292 | 1.0M ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K |