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Why are you bothering to SCALE data for input to SHELX? ALL SHELX
programs (including SHELXL, SHELXC, and also XPREP) do not care what the
scale is, they bring the data on to a sensible scale for their own use.
They also do any necessary merging of equivalents, removal of systematic
absences, etc., and the input reflection order is irrelevant.
The only possible reason for scaling the data is to prevent mtz2various
from outputting '********', but Eleanor's automatic scaling in
mtz2various is (presumably) designed to prevent this.
George
Patrick Polzer wrote:
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Hi,
I have the following problem:
I run mtz2various with the script:
mtz2various HKLIN in.mtz HKLOUT out.hkl<<eof>mtz2var.log
OUTPUT SHELX
labin FP=FP SIGFP=SIGFP DP=DANDO SIGDP=SIGDANO
resolution 134.840 2.853
fsquared scale 0.5
end
eof
... and get the following logfile-entries:
### CCP4 5.0: MTZ2VARIOUS version 5.0 : 04/08/04##
...
Data line--- OUTPUT SHELX
Data line--- labin FP=FP SIGFP=SIGFP DP=DANDO SIGDP=SIGDANO
Data line--- resolution 134.840 2.853
Data line--- fsquared scale 0.5
...
*** You are inputting Fs and requesting Is to be output.
*** The Fs will be squared and scaled by: 1.0000
...
Scaling of my intensities is not possible. I have the same problem
in the ccp4-interface. Is this a bug, or am I doing something wrong?
Best regards
Patrick Polzer
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582
