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1Y13: Difference between revisions
→Solving the structure
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NOTE: Friedel pairs are treated as different reflections. | NOTE: Friedel pairs are treated as different reflections. | ||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | ||
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | ||
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The anomalous correlation is good at low resolution, though not outstanding. At high resolution it rises again but this is presumably due to the ice rings. | The anomalous correlation is good at low resolution, though not outstanding. At high resolution it rises again but this is presumably due to the ice rings. | ||
I like to use [[ccp4com:hkl2map|hkl2map]] which runs [[ccp4com:SHELX C/D/E|SHELXC]], [[ccp4com:SHELX C/D/E|SHELXD]] and [[ccp4com:SHELX C/D/E|SHELXE]] from its GUI. Before doing so, we have to run XDSCONV with the following XDSCONV.INP: | |||
INPUT_FILE=firstparts.hkl | |||
OUTPUT_FILE=temp.hkl SHELX | |||
First, the shelxc output which shows that these data are quite good: | |||
[[File:e1+e2_firstparts-i-sigi-resol.png]] [[File:e1+e2_firstparts-self-anomcc.png]] | |||
And then 100 trials of shelxd, trying to find 3 Se atoms at 30-3.3 resolution (I also tried 3.0 3.1 3.2 3.4 3.5 but 3.3 was best). | |||
[[File:e1+e2_firstparts-ccall-ccweak.png]] [[File:e1+e2_firstparts-occ-vs-peak.png]] | |||
This looks reasonable although the absolute value of CCall is so low that there is little hope that the structure can be solved with this amount of information. And indeed, SHELXE did not show a difference between the two hands (in fact we even know that the "original hand" is the correct one since the inverted had would correspond to spacegroup #92 !). | |||