Re: [ccp4bb] Rfree from another mtz file

2019-09-17 Thread Mariana Ajalla
bro de 2019 11:29 Para: CCP4BB@JISCMAIL.AC.UK Assunto: Re: [ccp4bb] Rfree from another mtz file If you use either GUI2 or GUI you simply name the old file you want to take the FreeR flags from.. The pipeline then initiates the steps catalogued by Robbie.. Eleanor As Tim, and others say, you can

Re: [ccp4bb] [EXTERNAL] [ccp4bb] Rfree from another mtz file

2019-09-17 Thread Edward A. Berry
On 09/16/2019 06:29 PM, Mariana Ajalla wrote: Dear all, We tried to use the Rfree set from a lower resolution data with a higher resolution from the same Crystal. To do so We used aimless at ccp4i with the option use free flag from another mtz file and extend the data. I think it worked, but

Re: [ccp4bb] Rfree from another mtz file

2019-09-17 Thread Eleanor Dodson
If you use either GUI2 or GUI you simply name the old file you want to take the FreeR flags from.. The pipeline then initiates the steps catalogued by Robbie.. Eleanor As Tim, and others say, you can assign new FreeR flags, but dont get upset when starting refinement with the prevuis model you se

Re: [ccp4bb] Rfree from another mtz file

2019-09-16 Thread Robbie Joosten
I totally agree. And because the new dataset is of higher resolution, there will be new reflections in the test set anyway. Now if you want to use the same testset always for series of isomorphous datasets (even though you do not need to), you can do this: - Use unique to make a full set of refl

Re: [ccp4bb] Rfree from another mtz file

2019-09-16 Thread Tim Gruene
Dear Mariana, you can simply create a new set for Rfree, independently of the previous one. It will be as good as the copied one, and there is no reason why you would need to maintain the same flags. As Ian Tickle explained only briefly ago, your new data set will have new, independent errors.

Re: [ccp4bb] Rfree from another mtz file

2019-09-16 Thread Jonathan Cooper
You should be able to get an idea of whether it has worked or not with viewHKL in the old GUI e.g. find a few reflections with R-free flag zero in your old dataset and note the indices. Then you can search the new dataset for these reflections and see if they are still flagged zero. You may nee

[ccp4bb] Rfree from another mtz file

2019-09-16 Thread Mariana Ajalla
Dear all, We tried to use the Rfree set from a lower resolution data with a higher resolution from the same Crystal. To do so We used aimless at ccp4i with the option use free flag from another mtz file and extend the data. I think it worked, but now we don't know how to be sure we have the s