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659 bytes added ,  06:59, 6 March 2008
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This latter step is not necessary for CNS and SHELX output formats, which are written directly by XDSCONV. For these output formats, one might use MERGE=FALSE to keep reflections separate.
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This latter step is not necessary for CNS and SHELX output formats, which are written directly by XDSCONV. For these output formats, one might use MERGE=FALSE to keep obsrevations separate.
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To have control over the column labels, one might want to modify the simple example above as:
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f2mtz HKLOUT temp.mtz<F2MTZ.INP
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cad HKLIN1 temp.mtz HKLOUT junk_xdsconv.mtz<<EOF
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LABIN FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO E5=ISYM
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LABOUT FILE 1 E1=FP E2=SIGFP E3=DANO_sulf E4=SIGDANO_sulf E5=ISYM_sulf
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END
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EOF
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ISYM column is important if you want to run SHARP afterwards.
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In the case of a MTZ file that should be used for molecular replacement and refinement, the CAD step could be used to transfer the R_free flag from a different dataset to this new dataset. Alternatively, change of labels and transfer of columns can be done in the ccp4i GUI.
    
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