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Dear Remie,
the R-factor is a complicated thing that depends on things like
weighting factors and solvent model - several things that are not part
of your model and that need to be adjusted by the refinement program
during refinement.
That's why I think what you observe is pretty normal - I wouldn't worry.
Best,
Tim
On 05/20/2014 06:55 PM, Remie Fawaz-Touma wrote:
> Hi all,
>
> I am trying to refine a structure in CCP4 and the final R factor is
> about 1% lower than the initial but for the first “task/cycle”
> within the same refinement job in CCP4, R factor starts off higher
> than the input data R factor.
>
> I have a structure with multiple sugars attached, I did the first
> refinement after building the sugars with a lib file that worked
> well and the R factor did go down significantly but every time I
> try to refine again to lower it more, the above happens.
>
> Any suggestions?
>
> Thank you.
>
> Remie
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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