3RTH
Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3-Dimethylbut-1-ynyl)phenyl)quinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Collection date | 2007-12-21 |
Wavelength(s) | 1 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 102.040, 102.040, 169.103 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.700 |
R-factor | 0.2323 |
Rwork | 0.226 |
R-free | 0.29450 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.396 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.800 |
High resolution limit [Å] | 2.700 | 5.810 | 2.700 |
Rmerge | 0.115 | 0.070 | 0.475 |
Number of reflections | 14861 | ||
<I/σ(I)> | 10.9 | ||
Completeness [%] | 99.6 | 96.3 | 100 |
Redundancy | 8.3 | 8.4 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 293 | 20% (w/v) PEG 5000 monomethylethyl ether (MME), 200mM sodium citrate (pH 6.6) and 200mM sodium iodide, VAPOR DIFFUSION, HANGING DROP, temperature 293K |