Abstract
A versatile procedure to build high-symmetry objects and to calculate their corresponding small-angle scattering intensity is presented. Starting from a set of vertex positions, available from a large and extensible database, it is possible to build several types of bodies using spherical subunits. A fast implementation, based on the Debye formula using a histogram of distance, is then used to compute the theoretical scattering intensity. Since the model is built from the definition of a small set of parameters, it is possible to perform an optimization of structural parameters against experimental data. Finally, affine size polydispersities can be easily included by the rescaling of the histogram of the positions used in the calculations. Several examples of the calculations are presented, demonstrating the method and its applicability.
| Original language | English |
|---|---|
| Journal | Journal of Applied Crystallography |
| Volume | 47 |
| Issue | 1 |
| Pages (from-to) | 84-94 |
| Number of pages | 11 |
| ISSN | 0021-8898 |
| DOIs | |
| Publication status | Published - 2014 |
Keywords
- X-RAY-SCATTERING
- DIRECT SHAPE DETERMINATION
- DNA CAGE
- BIOLOGICAL MACROMOLECULES
- STRUCTURAL-ANALYSIS
- FOLDING DNA
- PROGRAM
- NANOSTRUCTURE
- COMPLEXES
- OCTAHEDRON