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Xdsconv: Difference between revisions
→how to obtain a MTZ file with DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-)
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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(-) == | ||