The table you give is of the refined cell dimensions. You really should
rerun DENZO with the final refined values if they are very different
from the initial ones.. The stop prediction in DENZO is based on the
current cell dimensions, and it may be a little wrong if they change so
much in SCALEPACK.
I believe the sca file retains the initial values which should be
replaced, but check that from te scalepack log file.
;Eleanor
Alessio Accardi wrote:
Hi all,
I am very sorry if I have a somewhat trivial question, but I am quite
new to the crystallography world.
I process my data with Denzo followed by Scalepack and I noticed that
the unit cell parameters in the scalepack .log file and in the final
output *.sca file are different; not by much, at most around 1-1.5%.
This is the readout from the middle of the scalepack.log file:
Hkl's refined: 379123 N.Chi**2: 1.227 Decrease: 0.000 * 379123
= 0.5
Film # a b c alpha beta gamma crysz
crysy crysx mosaicity
1 232.332 97.983 170.963 90.000 131.210 90.000 75.087
18.917 135.045 1.082
2 232.332 97.983 170.963 90.000 131.210 90.000 75.126
18.942 135.056 1.082
3 232.332 97.983 170.963 90.000 131.210 90.000 75.124
18.933 135.057 1.082
4 232.332 97.983 170.963 90.000 131.210 90.000 75.126
18.930 135.056 1.082
5 232.332 97.983 170.963 90.000 131.210 90.000 75.117
18.908 135.052 1.082
And this is the readout from the top of the output.sca file:
230.822 97.684 170.202 90.000 131.114 90.000 c2
First of all which of the two sets of values is the correct one to use
in refinement? I would guess that the right one is the one in the .sca
file as the hkl's and intensities refer to that unit cell, but I am
not sure. Also, why are the values different? do they reflect
different stages of refinement of the processed data? if so, is the
one in the .sca file the more refined one?
Thank you
Alessio
Brandeis University
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