DENSS

DENsity from Solution Scattering

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DENSS v1.7.0 released

June 23, 2023 by Tom Grant

Plot of the fit of a DENSS map to experimental data
Plot of the fit of a DENSS map to experimental data using the new fitting algorithm on the same q grid as experimental data

We are excited to announce the release of DENSS v1.7.0. Included in the updates are many bug fixes, speed and stability improvements. A few new scripts have been added and updated, significant ones including denss.pdb2mrc.py and denss.mrc2sas.py. denss.pdb2mrc.py has been completely rewritten using a new algorithm to calculate electron density maps from atomic models that accurately fit experimental SWAXS data (more details in a follow up post and in our bioRxiv paper). The new script denss.mrc2sas.py is included to fit a calculated scattering profile from a density map to experimental SWAXS data, and calculate χ2 as a metric of the quality of fit. Similar fits are also now produced by denss.py, denss.refine.py, and denss.all.py. This algorithm now produces a .fit file on the same q grid as the experimental data for accurate estimation of χ2, which is useful for publications, reporting statistics, and uploading DENSS reconstructions to the SASBDB.

Filed Under: Developments, News

Contact the Author:

  • Email
    tdgrant@buffalo.edu
  • Phone
    (716) 829-5490
  • Address
    Jacobs School of Medicine and Biomedical Sciences
    SUNY University at Buffalo
    955 Main Street
    Buffalo, New York, USA 14203

Contact the Author:

  • Email
    tdgrant@buffalo.edu
  • Phone
    (716) 829-5490
  • Address
    Jacobs School of Medicine and Biomedical Sciences
    SUNY University at Buffalo
    955 Main Street
    Buffalo, New York, USA 14203

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