Hi Melanie,
You can use either Rfree set. I.e. from one file you have to throw away the Rfree column and import the Rfree column from the other file, with CAD for instance. I don’t see how taking Rfree reflections 50/50 would have any advantage, as both programs will have generated the Rfree reflections randomly, and a 50/50 set would still just be another random set…consequently, I don’t think anyone ever reported doing this...
If you have already done refinement against the file of which you are discarding the Rfree, you’ll have to redo this refinement starting with the chosen Rfree set. The explanation is that you can never refine a structure against a reflection that you report as used for Rfree.
(sorry if I am saying things already obvious to you).
Greetings,
Mark
Mark J van Raaij
Dpto de Estructura de Macromoleculas
Centro Nacional de Biotecnologia - CSIC
c/Darwin 3
E-28049 Madrid, Spain
tel. (+34) 91 585 4616
http://wwwuser.cnb.csic.es/~mjvanraaij
> On 24 Jun 2016, at 12:41, [log in to unmask] wrote:
>
> Hi all,
>
> I am a little confused and I am looking for some advice and clarification here...
>
> I processed the same data with different integration programs. In order to be able to compare the refinement I want the two resulting reflection files to use the same Rfree. My worry is that if I pick the Rfree created from one integration result and copy it to the other I am biased in some way.
>
> If there would be any bias, will creating an Rfree set with 50% of reflections from one integration result and 50% of the other be a good idea? And if so, has anyone done this in the past and could give me some advice on that?
>
> And if this is all bollocks can someone give a reasonable explanation for this please?
>
> Thank you
>
> Best
>
> Melanie
>
> Dr Melanie Vollmar
> Diamond Light Source Ltd.
> Harwell Science & Innovation Campus
> Didcot
> Oxfordshire
> OX11 0DE
> United Kingdom
> Tel: +44 (0)1235 778492
> www.diamond.ac.uk
>
>
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