If you just want to ensure that Friedel pairs are not merged, using
FRIEDEL'S_LAW= FALSE is all you need to do.
"MERGE= FALSE" is not really compatible with the mtz file format, as I
understand it, and the keyword is ignored when converting to mtz.
See the XDS manual for more details:
http://xds.mpimf-heidelberg.mpg.de/html_doc/xdsconv_parameters.html#MERGE=
hth
-Bjørn
--
Bjørn Panyella Pedersen
Macromolecular Structure Group
University of California, San Francisco
On 03/26/2014 01:39 PM, Lada Sycheva wrote:
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
