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[SA_Scat] UltraScan Solution Modeler (US-SOMO) Updates

  • To: sa_scat@iucr.org
  • Subject: [SA_Scat] UltraScan Solution Modeler (US-SOMO) Updates
  • From: Emre Brookes via sa_scat <sa_scat@iucr.org>
  • Date: Mon, 20 Mar 2023 11:21:30 -0500
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Dear SA_scat members,
An updated US-SOMO has been released. This update primarily focuses on improvements to the Small Angle Scattering module.
These updates include:
* P(r) functions now support curves with standard deviations.* Calculation of Rg from P(r) is performed automatically with all plots & loads of P(r) curves.* Both I(q) and P(r) fits have the following new options:* Use standard deviations in fits (if present)* Save NNLS fit information to a CSV file* Plot NNLS contributing curves
Other new features include:
* An important bug-fix to the calculated vbar of structures with non coded residues (Automatic Bead Builder). Thanks to Ute Curth for discovering this issue.* In batch mode, when all models of a multi-model PDB are selected, the PDB is split into single model temporary files, allowing much larger multi-model PDB files to be processed due to the lower memory requirements.* US-SOMO managed temporary directories are checked and cleared (subject to clicking "OK") if they exceed a set size (default 50MB, configurable).
*** US-SOMO Web now available! ***
US-SOMO Web, https://somoweb.genapp.rocks, provides a convenient way to compute hydrodynamic, structural and circular dichroism calculations.Features of US-SOMO Web not present in the desktop version include:
* Support for mmCIF file input* Ability to directly compute properties of AlphaFold models by providing a UniProt accession code* SESCA circular dichroism calculations
Limitations of the web version:
* Only SoMo Overlap Bead Models and the ZENO method are used with non-modifiable options* Only the first model of a multi-model structure is processed* Default configuration files are used and are not editable* No advanced SAS, HPLC-SAXS nor Batch methods are supported
We will gladly consider feature enhancement of US-SOMO Web, please contact us via the Feedback tab on US-SOMO Web or email us directly.More details available https://doi.org/10.1007/s00249-023-01636-1
Get the latest information and download instructions at https://somo.aucsolutions.com
Best regards,Emre Brookes emre.brookes@umontana.eduMattia Rocco mattia.rocco@quipo.it

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