[cctbxbb] Invert hand of shelxd res file from cctbx

[Phzwart]

Sent from my iPhone

On May 30, 2012, at 5:37 AM, <Graeme.Winter at diamond.ac.uk> wrote:

> Thank you to Oleg and Luc for sending the solutions, they were as simple as I thought they should be :o)
>  
> Cheerio,
>  
> Graeme
>  
>  
> From: cctbxbb-bounces at phenix-online.org [mailto:cctbxbb-bounces at phenix-online.org] On Behalf Of Luc Bourhis
> Sent: 30 May 2012 13:07
> To: cctbx mailing list
> Subject: Re: [cctbxbb] Invert hand of shelxd res file from cctbx
>  
> Hi Graeme,
> 
> 
> This should be easy but I can’t find anything!
>  
> I have a .res file:
>  
> [...]
>  
> which I would like to read, invert the hand of and write as a pdb file. I got stuck trying to work through the example / test code. Can someone point me in the right direction?
>  
> from cctbx import xray
> from cStringIO import StringIO
>  
> res= """
> REM Best SHELXD solution:   CC 41.11   CC(weak) 23.51   CFOM  64.62
> REM
> TITL sad_fa.ins SAD in P422
> CELL  0.98000   78.17   78.17   37.87   90.00   90.00   90.00
> LATT  -1
> SYMM -Y+1/2,X+1/2,Z+1/4
> SYMM -X,-Y,Z+1/2
> SYMM Y+1/2,-X+1/2,Z+3/4
> SYMM X+1/2,-Y+1/2,-Z+3/4
> SYMM Y,X,-Z
> SYMM -X+1/2,Y+1/2,-Z+1/4
> SYMM -Y,-X,-Z+1/2
> SFAC SE
> UNIT   256
> SE01   1  0.600227  0.892868  0.042187   1.0000  0.2
> SE02   1  0.627518  0.852661  0.427392   0.8667  0.2
> SE03   1  0.867409  0.911667  0.394418   0.8420  0.2
> SE04   1  0.489761  0.805634  0.391009   0.7279  0.2
> SE05   1  0.642792  0.649048  0.369694   0.7172  0.2
> SE06   1  0.678879  0.535027  0.477918   0.4571  0.2
> SE07   1  0.609207  0.572754  0.421746   0.4212  0.2
> SE08   1  0.584526  0.536499  0.322047   0.4154  0.2
> SE09   1  0.843063  0.846794  0.480296   0.3831  0.2
> SE10   1  0.622429  0.743332  0.157899   0.3604  0.2
> SE11   1  0.626114  0.528595  0.644789   0.3590  0.2
> HKLF 3
> END
> """
> xs = xray.structure.from_shelx(file=StringIO(res)) # replace "file" by "filename" here to load from disk
> xs_other_hand = xs.change_hand()
> print xs.as_pdb_file()
>  
> 
>  
> 
> -- 
> 
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