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1,122 bytes added ,  08:43, 27 March 2014
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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.
 
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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== explanation of typical output ==
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<pre>
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========== CONTROL CARDS ==========
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INPUT_FILE=XDS_ASCII.HKL
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OUTPUT_FILE=temp.hkl CCP4
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SPACE_GROUP_NUMBER=  199
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UNIT_CELL_CONSTANTS=    78.09    78.09    78.09  90.000  90.000  90.000
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FRIEDEL'S_LAW=FALSE
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MERGE=TRUE
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NUMBER OF REFLECTION RECORDS ON INPUT FILE      217611      ! observations ("spots")
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NUMBER OF IGNORED REFLECTIONS (I< -3.0*SIGMA)        0        ! merged (unique) reflections, Friedels separate
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NUMBER OF REFLECTIONS ACCEPTED FROM INPUT FILE  23155    ! merged (unique) reflections, Friedels separate
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NUMBER OF UNIQUE REFLECTIONS ASSIGNED TO TEST SET        0
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NUMBER OF UNIQUE TEST REFLECTIONS INHERITED              0
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NUMBER OF UNIQUE TEST REFLECTIONS NEWLY GENERATED        0
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NUMBER OF REFLECTION RECORDS ON OUTPUT FILE      12264  ! merged (unique) reflections, a Friedel pair counted as 1
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NUMBER OF RECORDS ASSIGNED TO WORKING SET        12264
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NUMBER OF RECORDS ASSIGNED TO TEST SET              0
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</pre>
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The meaning of the word "reflection" differs between the output lines; some explanation is given after the exclamnation mark.
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== how to obtain a MTZ file with DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) ==
 
== how to obtain a MTZ file with DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) ==
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