[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: [ccp4bb]: recovering test set from cv file
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html ***
David MANDELMAN wrote:
> *** For details on how to be removed from this list visit the ***
> *** CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html ***
> Hi all,
> I have recently collected data on a [protein-inhibitor] complex and am
> preparing to refine this structure with CNS. My collaborator prepared
> the test set of reflections with Xplor's "makecv" and thus the native
> data (uncomplexed) "test set" is buried within the the .cv reflection
> file. I, of course, would like to transfer this test set to my
> [prot-inh.] data test set to avoid biasing my r-free before I start
> refinement. Some of the CCP4 programs such as "freerunique" combined
> with "unique" and/or "freerflag" might do the trick, I'm not too sure.
> If anyone else out there has had to go through this, any suggestions are
> greatly appreciated.
As a non- CNS person could you show me a sample of the makecv output?
Is it flagged as TEST or something?
If you can convert the file to an mtz format with the Free flag
labelled, then you just need to cad together the native and your
Then uniqueify -f Free_label cadded.mtz will use the existing Free
flags where they exist and add randomly selected ones for any
reflections which do not have a free indicator.