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

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

I have 1000 random models and want to fit to experimental data using fixed Q ranges (0.08-0.13 nm

Could we use Crysol for these, and how?

Many thanks

Perhaps crop the experimental data with datcrop?

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}):
Then you can use datrg on the simulated data:The first number is the Guinier approximation of R_{g}.

The first number is the radius of gyration of the cross-section.

Code: Select all

`crysol my_model1.pdb -sm 0.06 -ns 601`

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
```

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
```

Thanks a lot for your help.