3RTN
Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Amino-6-o-tolylquinolin-3-yl)-N-cyclohexylpropanamide
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 | 2008-04-24 |
Wavelength(s) | 1 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 103.365, 103.365, 170.197 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.700 |
R-factor | 0.2227 |
Rwork | 0.220 |
R-free | 0.27110 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.338 |
Data scaling software | SCALEPACK |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 2.800 |
High resolution limit [Å] | 2.700 | 5.770 | 2.700 |
Rmerge | 0.074 | 0.034 | 0.448 |
Number of reflections | 15436 | ||
<I/σ(I)> | 13.6 | ||
Completeness [%] | 99.9 | 99.8 | 99.8 |
Redundancy | 9 | 8.1 | 9.2 |
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 |