Things you need:
1) native x-ray data; 2) derivative x-ray data.
run merge.inp to merge the native and derivative data
into one hkl file: cns_solve < merge.inp > merge.log &
are CNS format reflection files. In this case these files
are e100c_nat3.cns (native data) and e100c3i.cns (iodine derivative data).
Output is a
merged reflection file called merge.hkl.
run scale.inp to scale the native and derivative data:
cns_solve < scale.inp > scale.log &
Input is the
merged reflection file merge.hkl.
Output is a new reflection file called scale.hkl, where the native and
iodine derivative data are scaled
patterson_map.inp to calculate the difference Patterson map.
cns_solve < patterson_map.inp > patterson_map.log &
Input is a
scaled reflection file such as scale.hkl.
Note that Patterson maps may appear very different depending on what
resolution range is used in patterson_map.inp.
to make postscript plots of the Harker sections
(type "plot_patterson" and answer the questions). This program requires
that the files PSmapx, PSmapy and PSmapz be available.
D) heavy_search.inp may be used to to look for solutions to the difference Patterson.
Input is a scaled reflection file
such as scale.hkl.
Within heavy_search.inp, set the expected number of heavy atoms and heavy atom types
to be searched for.
Output is a set of ".sdb" files which
contain possible heavy atom coordinates.
examples of "merge.inp", "scale.inp", "patterson_map.inp" and
"heavy_search.inp" can be found on hermione in /home/dave/cns_examples/L9_diff_patt/
You can copy them from here into your directory if you want to run them.
are set up to calcalate a difference patterson map for L9 native
and iodine derivative data. There are two iodine sites.