Update: 11.12.2020

A Java application for fitting small-angle scattering data with rigid bodies

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SAFIR is a program for interactive rigid-body modelling into low-resolution shapes restored from small-angle scattering data. The program has been designed with an emphasis on ease of use and intuitive handling. An embedded version of MolScat or external software such as CRYSOL can be used to evaluate of the fit between the model and experimental scattering data. SAFIR also provides options to refine macromolecular complexes with optional user-specified restraints against scattering data by means of a Monte-Carlo approach.



Interactive model adjustment and superposition of low-resolution shapes using a Jmol molecular viewer panel

Model adjustments are possible by transformation of selected rigid bodies:

Keystroke Translation Rotation
NumPad 8 or UP arrow positive z-translation (up) rotation around x-axis
NumPad 2 or DOWN arrow negative z-translation (down) rotation around x-axis
NumPad 6 or RIGHT arrow positive x-translation (right) rotation around z-axis
NumPad 4 or LEFT arrow negative x-translation (left) rotation around z-axis
NumPad 9 positive y-translation (to the back) rotation around y-axis
NumPad 1 negative y-translation (to the front) rotation around y-axis

Evaluation of the solution scattering of the current model and fit to the experimental scattering data

Computation of the pair distance distrubtion function of the current model using the built-in MolScat module

Monte-Carlo refienment of the current model against the experimental scattering data


How to cite
When using this program, please cite:
Hofmann, A., Whitten, A. (2014) Two practical Java software tools for small-angle X-ray scattering analysis of biomolecules. J. Appl. Crystallogr. 47, 810-815.
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