yes, it is possible to do this in phenix. I am not sure if CCP4 can handle this case. the way to do it in phenix is to use phenix.reflection_file_converter and assign a new space group ( P 43 (a+b,-a+b,c) ) and ask to remove all integral absences. Subsequently you move to the standard setting (P43 with small cell). try this maybe phenix.reflection_file_converter original.sca --space_group='P 43 (a+b,-a+b,c)' --eliminate-invalid-indices --sca=step1.sca phenix.reflection_file_converter step1.sca --change-of-basis=to_reference_setting --sca=done.sca There might be a step missing, send me the full logfile off-list and i'll fill you in. HTH Peter 2010/7/12 Gregor Hagelueken

Hi,

I got the following output from phenix.xtriage:

... The full list of Patterson peaks is:

x y z height p-value(height) ( 0.500, 0.500, 0.000 ) : 27.056 (2.355e-03) ( 0.333,-0.488, 0.000 ) : 4.790 (9.454e-01)

If the observed pseudo translationals are crystallographic the following spacegroups and unit cells are possible:

space group operator unit cell of reference setting P 43 (a+b,-a+b,c) x+1/2, y+1/2, z (83.41, 83.41, 42.64, 90.00, 90.00, 90.00) ...

I know I can use REINDEX in CCP4 to reindex the data, but is there a way to do it in phenix?

Cheers, Gregor _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb

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