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Dear all,

I am a student in crystallography.  So not quite familiar with some even
basic concepts.

In shelx .hkl file or ccp4 .mtz file there is a column SIGF which is related
to standard deviation of the structure factor. I read through many text book
for crystallography, there are many formulas about this topic. Sometimes it
is a square of sigma, sometimes it is not.

My question is:

1. What is the exact mathematical formula for SIGF or SIGFP in ccp4 or shelx
format file?

2. If it can be calculated from F, why it is necessary to include it in ccp4
or shelx reflection file (they have F already) ?

3. Is this value really important in structure determination? Why and how?
As I understood, during data collection each reflection measured several
times, so there is a deviation from the average F. That is the meaning of
SIGF. But how to use this value in structure determination? Is there some
kind of correction or refinement on F according to SIGF?

And also when multiplicity during data collection is low, the SIGF would not
be so interested. So is that means the SIGF would not be so important in
some measurements?

Any kind reply from you guys would be greatly appreciated. Many thanks!

Best regards,
G