Am 17.07.2013 11:59, schrieb Guenter Fritz:
Hi Stefan and Gottfried,
thanks a lot for the answers. This is the point. Wouldn't it make more
sense to add an extra column that contains the changed Fs?
Best, Guenter
Hi,
it is strongly advised to use the original mtz e.g. scala.mtz as the
refmac input mtz in all refmac runs,
as this contains the original Fs - Refmac applies some aniso
corrections to the Fs and puts them into the output.mtz.
so the output Fs are not the same as in the input F - therefore one
should use the scala.mtz
cheers
Stefan
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Von: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] Im Auftrag
von Guenter Fritz
Gesendet: Mittwoch, 17. Juli 2013 10:39
An: CCP4BB@JISCMAIL.AC.UK
Betreff: [ccp4bb] TLS refinement refmac
Dear all,
one gets different R values, if you re-read in the mtz written out by
refmac after TLS refinement. I think this issue had been a while ago
in ccp4bb, but I can't find the right track.
Here are the details.
1st run:
If we do TLS + restr. refinement in refmac we get:
Initial Final
R factor 0.3010 0.2170
R free 0.3175 0.2695
2nd run:
Now, if we use the same input pdb and the same input tls paramter
file, but use the mtz written out by the first run, we get:
Initial Final
R factor 0.2274 0.1903
R free 0.2482 0.2540
Apparently in the mtz file written out by the 1st refmac must contain
some information that is re-read in the 2nd run. But one just defines
FP, SIGFP and Rfree flags. Do FPs change in the output mtz after TLS
refinement??
Any help to clarify this is appreciated.
Thanks, Guenter
