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
