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