Re: [ccp4bb]: recovering test set from cv file

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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David MANDELMAN wrote:
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> 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?
Eleanor

 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
inhibitor set.

 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.