Hello Lu,
I would usually suggest using mtz2sca (f you have an MTZ with
intensities) to get a scalepack format file, which you may have
already. Then I would use shelxc to generate the .ins and .hkl file
for shelxd.
You can do this through ccp4i from an MTZ file, or write a script as
detailed in:
http://shelx.uni-ac.gwdg.de/SHELX/fastphas.pdf
Best wishes,
Graeme
On 19 February 2012 04:06, Lu Yu <[log in to unmask]> wrote:
> Hi,
>
> I was confused with the input .hkl file for SHELXD. I was using ccp4 to
> prepare these files, and I am not sure whether I was doing it correctly.
>
> 1st I did scale2mtz to generate .mtz file
> 2nd I used mtz2various to convert .mtz to .hkl format. I also found a
> program prephadata which can convert .mtz to .hkl, however, the hkl file
> generated from these 2 programs are different from each other. I don't know
> which one to use.
>
> I was wondering whether anyone of you have tried to do the conversion, and
> is there any special option box from the ccp4 that I need to click when I
> used the scale2mtz and mtz2various?
>
> Thanks for your help!
>
> Lu
>
>
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