4R91
BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-10-15 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.410, 89.550, 131.070 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.880 - 1.580 |
R-factor | 0.1958 |
Rwork | 0.195 |
R-free | 0.21300 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data scaling software | SCALEPACK |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 1.610 |
High resolution limit [Å] | 1.580 | 4.280 | 1.580 |
Rmerge | 0.087 | 0.043 | 0.497 |
Number of reflections | 137081 | ||
<I/σ(I)> | 8.5 | ||
Completeness [%] | 98.6 | 90.5 | 98.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 20% PEG3350, 200mM K/Na tartrate, 100mM Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |