If you are setup
to use XtalView, you may proceed as follows. If not, go here
.
STEP ONE
Use xprepfin to convert your ANOMALOUS scalepack file for the derivative
crystal (hg.sca) to .fin format (hg_anom.fin). In a unix window, type:
xprepfin hg.sca hg_anom.fin
Choose the buttons such that:
Input Format: .sca
Convert I to F: Yes
Data are: Bijvoet pairs
Output Format: .fin
Then press the "Apply" button.
You should now have a .fin file in your directory.
It should have anomalous pairs in columns side by side.
STEP TWO
Convert your anomalous fin file (hg_anom.fin) into
a double fin file (e.g. anomalous.df). In a unix window, type:
/joule2/programs/XtalView/anoFIN2df
At the prompt, type the name of the input fin file:
hg_anom.fin
then type the name of the output df file:
anomalous.df
STEP THREE
In a unix window, type:
xfft anomalous.df anomalous.map
Choose the buttons such that:
Map Type:Fo*Fo (Patterson)
Type in your resolution range. Outlier filter
should be set to a value between 33% and 50% when using anomalous
differences. Be sure to press Enter
everytime you enter a new number.
Press Read Phase File
then press Calculate
Xfft will automatically select grid units appropriate
for your unit cell and resolution.
You should now have a .map file in your directory.
STEP FOUR
Display map with xcontur. In a unix window type:
xcontur anomalous.map
Press the "next" button to page through the sections of
your map. Look for peaks over 5 sigma. The maps are automatically
scaled so that a peak height of 50 is equal to 1 sigma. So look for
peaks of height 250 (5 sigma). You can determine the peak height by
simply clicking on the peak. Be sure to select
x, y, and z limits that cover your asymmetric unit. If you want to
see the whole unit cell, chose limits of 1.0 for rows and columns. In
this example, the space group is P61, so there are three
harker sections, (z=.166, z=.333, z=.500). The example window on
the right, is set to view the Harker section at z=.333, a cross section
through the unit cell. The map section should look like one of the
sections in the image
displayed at the top of
this file. The contour levels start at 1 sigma and the intervals
are set at one sigma. The highest peak on the Harker section
is about 4 sigma (level 200). Unfortunately, this data set
was collected at CHESS beamline A1, where the wavelength
was not tunable. Therefore, the anomalous signal is rather
weak compared to what it could have been, if tuned to the
Hg peak wavelength. |