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Dear CCP4BB users,

I am trying to convert the XDS_ASCII.HKL file to ccp4 format using XDSCONV in such a way that Friedel pairs are not merged. So, the script for running of XDSCONV includes "FRIEDEL'S_LAW= FALSE", "MERGE= FALSE". However, the resulting .mtz file contains only small fraction of initial number of reflections and, for some reason, they are merged.

Here is the excerpt of the XDSCONV.LP:

NUMBER OF REFLECTION RECORDS ON INPUT FILE       26833
NUMBER OF IGNORED REFLECTIONS (I< -3.0*SIGMA)        0
NUMBER OF REFLECTIONS ACCEPTED FROM INPUT FILE    7085

NUMBER OF UNIQUE REFLECTIONS ASSIGNED TO TEST SET        0
NUMBER OF UNIQUE TEST REFLECTIONS INHERITED              0
NUMBER OF UNIQUE TEST REFLECTIONS NEWLY GENERATED        0

NUMBER OF REFLECTION RECORDS ON OUTPUT FILE       3985
NUMBER OF RECORDS ASSIGNED TO WORKING SET         3985
NUMBER OF RECORDS ASSIGNED TO TEST SET               0
  
Here are all the input/output files and script itself: https://drive.google.com/folderview?id=0B_fdXISt5zjYVnptdEgzcVphR00&usp=sharing

Any advice on how to make XDSCONV accept all the reflections and to not merge them will be highly appreciated!

Lada Sycheva

Postdoctoral research fellow
Springer lab
BCH/HMS