2VIE
Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-06-14 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.921, 75.848, 104.532 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.900 |
Rwork | 0.191 |
R-free | 0.21600 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.006 |
RMSD bond angle | 1.350 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | CNX (2000) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 1.930 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.100 | 0.630 |
Number of reflections | 137996 | |
<I/σ(I)> | 17 | 2.6 |
Completeness [%] | 92.8 | 96 |
Redundancy | 4.8 | 0 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 3.2 | 293 | CRYSTALS GROWN BY VAPOUR DIFFUSION AT 20C USING STREAK SEEDING, WITH 10% PEG8000 AND 0.1M GLYCINE PH 3.2 |