to_cns w3.sca w3.hkl [< 1 second]
In this case the data extends to high enough resolution to perform Wilson scaling. This will place the data on an approximate absolute scale and is very important for the SAD phasing procedure.
cns_solve < scale.inp > scale.out [9 seconds]
The output of the scale.inp task file is
sad_scale.hkl, a CNS formatted reflection file. This file does
contain a header which describes the data items in the file, followed
by the data items themselves. The file is plain ASCII and can be viewed
with any text viewer/editor. As an example, the beginning of
sad_scale.hkl is shown:
NREFlection= 25386
ANOMalous=TRUE { equiv. to HERMitian=FALSe}
DECLare NAME=FOBS DOMAin=RECIprocal TYPE=REAL END
DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END
INDE 1 0 0 FOBS= 0.000 SIGMA= 0.000
INDE 1 1 0 FOBS= 1.667 SIGMA= 1.667
INDE 1 1 2 FOBS= 184.111 SIGMA= 4.519
INDE 2 0 1 FOBS= 208.408 SIGMA= 7.963
INDE 2 0 -1 FOBS= 188.926 SIGMA= 4.185
Script to run this tutorial