Dear ALL;
I am sorry for this "HKL2000 scalepack" question.
To confirm the scape group using Pointless, I processed the images
using HKL2000 but kept the original index using "No merge original index".
Now Pointless gave the right space group, and I want to merge my
data from the existing ".sca" file with the original index to report the
scaling statistics.
Can anyone help me to correct the following scripts? By the way, the
orignal index format in Scalepack is (6i4, i6, 2i2, i3, 2f8.1).
Thanks a lot and have a nice weekend,
Jerry
Format scalepack
FILE 1 'no-merge-original-index.sca'
@reject
resolution 40 1.8
number of zones 20
estimated error
0.06 0.07 0.07 0.07 0.08
0.07 0.08 0.07 0.07 0.04
0.03 0.03 0.03 0.03 0.02
0.02 0.02 0.02 0.02 0.02
error scale factor 1.3
default scale 10
rejection probability 0.0001
scale restrain 0.01
B restrain 0.02
space group P2221
unit cell 70.191 88.586 158.416 90.000
90.000 90.000
output file 'merge.sca'
postrefine 20
merge
