SAVING FILES ... by Robert P. Rambo, Ph.D.

During analysis, the "Current Working Directory" must be set where ScÅtter will output and save files (Figure 1). The working directory can be set on the "Analysis" or "Settings" tab. A working directory that is not reachable, or writable will result in an error.

Figure 1 | Settings Tab where current working directory can be set (red arrow).

Scatter writes several types of data files:

  1. intensity (*_sx.dat)
  2. real-space data (*_pr.dat)
  3. SEC-SAXS file (*.sec)
  4. DENSS file

Intensity (_sx.dat) or real-space data (_pr.dat) files will have a header attached to them that uses the PDB REMARK 265 tag reserved for SAXS. All values that are determined throughout the analysis are recorded in the header along with associated uncertainties (Figure 2).

The header contains space for specifying the buffer composition, beamline and source information. This needs to be completed by the user to finalize a datafile for deposition.

SEC file will have a JSON string containing SASCIF attributes.

Figure 2 | Header in _sx and _pr files.