If the alternative to reprocessing your data with XDS, iMosflm, Xia2,
autoProc etc is unpalatable, might I suggest the nearly-as-unpalatable
method as follows:
If you can still run Scalepack on all your .x files, put the line
NO MERGE ORIGINAL INDEX
in the scalepack script file. Get the .sca or .hkl file out of that.
Use the following - strictly no warranties - script:
# Assumes scalepack.hkl is created with NO MERGE ORIGINAL INDEX
#
#
pointless SCAIN scalepack.hkl HKLOUT scalepack.mtz << EOF
NAME PROJECT mydata CRYSTAL mydata1
CELL 75.2 75.2 135.8 90.000 90.000 90.000
EOF
#
#
scala hklin scalepack.mtz hklout scala.mtz \
scales scala.scales \
rogues scala.rogues \
normplot scala.norm \
anomplot scala.anom <<EOF
bins 20
resolution 2.9
run 1 all
resolution run 1 high 2.9
name run 1 project AUTOMATIC crystal DEFAULT dataset scalepack
scales constant
exclude sdmin 2.0
sdcorrection fixsdb noadjust norefine both 1.0 0.0
anomalous off
EOF
Corrections, comments or outright repudiation of this script quite
welcome - this was my first attempt.
Phil Jeffrey
Princeton
On 9/4/12 6:14 PM, Michelle Deaton wrote:
I am trying to obtain an Rpim (precision indicating merging Rfactor)
value for a dataset that I have already processed with HKL2000/Scalepack
and refined. Is there a straightforward way to obtain this value from
my data? From what I understand, most of my options involve going back
and obtaining unmerged intensities. I am hoping there may be a way for
me to avoid having to backtrack that far, as this data is now very far
along in the refinement process.
Thank you,
Michelle Deaton
University of Denver
Department of Chemistry and Biochemistry
