Dear Francois, I don't know if the pdbset command Clemens and Eleanor suggested actually gives you the answer you are looking. Take for example this case:
--- | /| |/ | --- assume the diagonal line is the protein as it is inside the unit cell, the unit cell dimensions are not the smallest box that contains you diagonal line. To get the smallest box you have to rotate the line by 45degrees and then re-measure. To get this answer I would use moleman2 : > read your.pdb > xyz align > stats Then that statistics output would give you the mostly correct answer. As I said, I don't want to blame pdbset, because I simply don't know whether it takes this into account. Cheers, Tim On Wed, Mar 24, 2010 at 04:18:04PM +0900, Francois Berenger wrote: > Hello, > > Is there a ccp4 tool to find automatically the smallest virtual > orthogonal "box" that contain a given PDB ? > > Even if your favorite tool is not part of ccp4, I would be happy > to know about it. ;) > > Thanks, > Francois. -- -- Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A
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