3I25
Potent Beta-Secretase 1 hydroxyethylene Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-10-25 |
Detector | ADSC QUANTUM 1 |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.417, 102.483, 100.186 |
Unit cell angles | 90.00, 103.53, 90.00 |
Refinement procedure
Resolution | 79.160 - 2.100 |
R-factor | 0.202 |
Rwork | 0.200 |
R-free | 0.23800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3dm6 |
RMSD bond length | 0.019 |
RMSD bond angle | 1.886 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 102.600 | 2.210 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.055 | 0.271 |
Total number of observations | 390639 | |
Number of reflections | 89314 | |
<I/σ(I)> | 15.1 | 4.2 |
Completeness [%] | 95.8 | 79.3 |
Redundancy | 3 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5 | 299 | 16% PEG8000, 0.1M Citrate, 0.3M Lithium sulphate, 0.1M Sodium Chloride, pH 5.0, VAPOR DIFFUSION, temperature 299K |