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Use SHELXPRO to prepare your coordinate and ins files from a PDB
You can use a CCP4 reflection utility to turn an mtz file into a
suitable shelxl.hkl
Then in the ins file you need to insert the the twinning operator as a
matrix
TWIN 0 0 1 0 -1 0 1 0 0 indicates twin operator l,-k,h
the BASF x - gives the initial estimate of the twinning fraction
SHELXL will then refine the twinning fraction and the coordinates
simultaneously.
Eleanor
I attach a test ins flie for 1ku5 - where both the data and the
coordinates are availble from the PDB
Eleanor
Ethayathulla Abdulsamath wrote:
hi
I want to refine twinning fraction using SHELXL. But i don't how to do it
Plz suggest me how to refine the structure using shelxl.
I checked for manual I couldn't find proper guidance from it
Thanking you
Ethayathulla
###################################################
A.S.Ethayathulla,Ph.D.
Department of Biophysics
All India Institute of Medical Sciences
Ansari Nagar
New Delhi-110029
India.
###################################################
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