Is this a SHELX data set where the FreeR is flagged as -1?
There seems to be a variety of methods ..
But if you read in the FreeR flag from SHELX and ask to have a FreeRflag
output the convert -t o - mtz script under Reflection data utilities
will output the SHELX value
Eleanor
Leonard Tho
You can use f2mtz with the format identifier to convert the file:
8< snip-> script start <--
#/bin/bash
f2mtz hklin yourshelxfile.hkl hklout yourmtzfile.mtz << eof
cell"you cell dimensions"
symm "your space group"
format '(3F4.0,2F8.2,F4.0)'
ctypout H H H J Q R
LABOUT H K L
I have a Shelx HKLF4 formated reflection file that I would like to
convert to a mtz file. The primary reason is to transfer the freeR
set. I found a couple of convoluted ways of converting the
reflection data, but no real way of getting the freeR set to transfer.
Any suggestions?
Cheers
