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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