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--- William Scott <[EMAIL PROTECTED]> wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Hi folks: > > I was attempting to run eden on a dataset collected in P1. I got the > following error message: > > ERROR: By convention, crystallographic angles should all be <= 90 or > >= 90. > > > The cell I have been using is the following: > > CRYST1 53.030 71.963 27.926 98.63 104.39 74.57 P 1 > > Neither CNS nor any CCP4 program I have used thus far has complained > about this cell, but now I am worried. > > Is it in fact a problematic cell? Maybe some algorithms in eden have special requirements? In general I don't see what is wrong with the cell. You could transform the cell to make eden happy: % iotbx.lattice_symmetry --unit_cell="53.030 71.963 27.926 98.63 104.39 74.57" p ... Symmetry in minimum-lengths cell: P -1 (No. 2) Input minimum-lengths cell: (27.926, 53.03, 71.963, 74.57, 81.37, 75.61) Symmetry-adapted cell: (27.926, 53.03, 71.963, 74.57, 81.37, 75.61) Conventional setting: P -1 (No. 2) Unit cell: (27.926, 53.03, 71.963, 74.57, 81.37, 75.61) Change of basis: z,-x,-y Inverse: -y,-z,x Maximal angular difference: 0.000 degrees The change-of-basis matrix z,-x,-y transforms fractional coordinates from the old unit cell to the new one ("Unit cell" above). You also have to reindex your dataset(s) using the inverse transpose. You could use CCP4 reindex for this, or iotbx.reflection_file_converter in phenix (use --change-of-basis=z,-x,-y). Cheers, Ralf __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
