Different Rg

Interactive and automated data processing tools (PRIMUS, GNOM, AUTORG).
Scattering from simple bodies (BODIES), peak analysis (PEAK), data plotting (SASPLOT) etc.
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shoma
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Joined: 2017.05.04 10:20

Different Rg

#1 Post by shoma » 2018.12.03 18:51

Hi all,

Sorry for the stupid question - I am confused by the different Rg in output files, not sure which Rg represents what.
Quick reading of the documentation did not help.

What I want is:
1) Radius of gyration from the atomic structure WITHOUT hydration water (Rg in vacuum) - is this "Electron Rg" in log file
2) Final Radius of gyration calculated from pdb file, after fitting to the experimental curve - is this "Theoretical Rg" or "Rg" in crysol_summary.txt
3) Where to read density of hydration layer used for the fitting ?

Thank you in advance and best wishes!

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AL
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Rg in CRYSOL output

#2 Post by AL » 2018.12.21 13:20

shoma wrote:
2018.12.03 18:51
2) Final Radius of gyration calculated from pdb file, after fitting to the experimental curve - is this "Theoretical Rg" or "Rg" in crysol_summary.txt
Yes, this value is called:
  • "Rg from the slope of net intensity" in the log file;
  • in 'crysol_summary.txt' it is called "Theoretical Rg" if CRYSOL was used in "prediction mode" and simply "Rg" if a model was fitted to experimental SAXS data;
  • in the *.int file header it is called "Rg";
  • in the *.fit file header it is called "RGT".
shoma wrote:
2018.12.03 18:51
3) Where to read density of hydration layer used for the fitting ?
The contrast of the hydration shell (in e/Å3) is called "Dro" in the log, int and fit files. In the log file you will find "Dro" right below "Fitting parameters".

I think you are right about "Electron Rg" but I'm not 100% sure how it is calculated.

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