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Dear Yuri et al.,
I like the fact that one must not use the output mtz-file from refmac as
input to the next round of refinement. It encourages to think about why
this is and then makes you realise what your data really are: the result
of data processing and that the coordinate file is only a model which
one tries to make as consistent as possible with the data.
Tim
On 12/11/2011 06:28 AM, Yuri Pompeu wrote:
> PHENIX has an otpion under the reflection editor program that will create R flags that are compatible with ccp4 programs.
> Another point worth mentioning is in phenix.refine it is appropriate to use the data.mtz files generated each round of refinement, as these are the raw data plus the Rfree flags. In refmac however the newly generated refmacX.mtz file contains phase info as PHIC calculated from your model. Using this for subsequent rounds of refinement results in terrific looking maps as they are now biased (even more so) by the input model.
>
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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