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Small Angle X-ray Scattering Initiative for Europe :: Forum
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PostPosted: 2016.01.29 16:24 
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Hi,
I have 1000 random models and want to fit to experimental data using fixed Q ranges (0.08-0.13 nm-1) for RG and (0.24-0.54 nm-1) for RXS determination.
Could we use Crysol for these, and how?
Many thanks


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PostPosted: 2016.02.01 11:39 
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Location: EMBL Hamburg
Perhaps crop the experimental data with datcrop?


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PostPosted: 2016.02.02 20:17 
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It's not really clear what you want to do. If you want to simulate scattering data from 1000 random models you can do it with CRYSOL setting e.g. maximum Q to 0.06 A-1 (i.e. 0.6 nm-1) and the number of points to 601 (this way e.g. data point number 131 will be Q = 0.13 nm-1):
Code:
crysol my_model1.pdb -sm 0.06 -ns 601

Then you can use datrg on the simulated data:
Code:
datrg my_model100.int --first 81 --last 131
    33.0909       0.130511E-02   0.517813E+09    1738.42        1.00000      my_model100.int
The first number is the Guinier approximation of Rg.

Code:
datrg my_model100.int --first 241 --last 541 --type ROD
    10.7993       0.394151       0.118066E+08    87229.3        1.00000      my_model100.int
The first number is the radius of gyration of the cross-section.


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PostPosted: 2017.09.12 11:17 
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Thanks a lot for your help.


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