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Tips and Tricks: Difference between revisions
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→pick the h+k+l=2n reflections from a primitive dataset: fix echo command
(→pick the h+k+l=2n reflections from a primitive dataset: fix echo command) |
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It can happen that you have two different mono-crystals in your loop, and that both are in the X-ray beam. If their relative orientation is sufficiently distinct, it is easy with XDS to index and integrate both crystal diffraction from the same data-set. You end-up with two distinct reflection files and can try to scale them using XSCALE to complete or increase the redundancy of your measurement. | It can happen that you have two different mono-crystals in your loop, and that both are in the X-ray beam. If their relative orientation is sufficiently distinct, it is easy with XDS to index and integrate both crystal diffraction from the same data-set. You end-up with two distinct reflection files and can try to scale them using XSCALE to complete or increase the redundancy of your measurement. | ||
After | After indexing and integration of a first lattice, you can extract the un-indexed reflections to create a new SPOT.XDS file (don't forget to copy the result of the first processing!) and re-run XDS from the IDXREF stage : | ||
mkdir xtal1 | mkdir xtal1 | ||
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echo " JOB= IDXREF INTEGRATE CORRECT" >> XDS.INP | echo " JOB= IDXREF INTEGRATE CORRECT" >> XDS.INP | ||
xds_par | xds_par | ||
== pick the h+k+l=2n reflections from a primitive dataset == | |||
grep \! XDS_ASCII.HKL | grep -v "END_OF_DATA" > x | |||
grep -v \! XDS_ASCII.HKL | awk '{if ( ($1+$2+$3)%2==0 ) print $0}' >>x | |||
echo \!END_OF_DATA >> x | |||
and now use e.g. | |||
phenix.xtriage x | |||
to analyze x in terms of body-centered statistics. | |||