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
>>
>>
>> -----Ursprüngliche Nachricht-----
>> Von: CCP4 bulletin board [mailto:[log in to unmask]] Im Auftrag
>> von Guenter Fritz
>> Gesendet: Mittwoch, 17. Juli 2013 10:39
>> An: [log in to unmask]
>> 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
>
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