4DJY
Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 95 |
Detector technology | IMAGE PLATE |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.613, 89.398, 131.072 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.900 - 1.860 |
R-factor | 0.1825 |
Rwork | 0.181 |
R-free | 0.20920 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.970 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 1.890 |
High resolution limit [Å] | 1.860 | 5.020 | 1.860 |
Rmerge | 0.067 | 0.029 | 0.481 |
Number of reflections | 81521 | ||
<I/σ(I)> | 9.5 | ||
Completeness [%] | 94.8 | 99 | 98 |
Redundancy | 2.9 | 3.3 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Hanging Drop | 277 | Hanging Drop, temperature 277K |