Could we use Crysol with specific Q-ranges

Calculation of SAXS and SANS profiles (CRYSOL, CRYSON), superposition of models (SUPCOMB, DAMAVER, DAMCLUST), database DARA
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sanaullah
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Could we use Crysol with specific Q-ranges

#1 Post by sanaullah » 2016.01.29 16:24

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

ckerr
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Re: Could we use Crysol with specific Q-ranges

#2 Post by ckerr » 2016.02.01 11:39

Perhaps crop the experimental data with datcrop?

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AL
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Re: Could we use Crysol with specific Q-ranges

#3 Post by AL » 2016.02.02 20:17

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: Select all

crysol my_model1.pdb -sm 0.06 -ns 601
Then you can use datrg on the simulated data:

Code: Select all

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: Select all

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.

sanaullah
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Re: Could we use Crysol with specific Q-ranges

#4 Post by sanaullah » 2017.09.12 11:17

Thanks a lot for your help.

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