question about input .hkl file for SHELXD

From: Lu Yu
Date: 19 February 2012 04:06


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



----------
From: Graeme Winter


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