Just a few observations:
I ran
echo MODE SFCALC XYZIN\\n SYMM P21\\n RESO 30 3 | sfall xyzin a.pdb hklout
temp.mtz > a.log
and
echo MODE SFCALC XYZIN\\n SYMM P21\\n RESO 30 3 | sfall xyzin b.pdb hklout
temp.mtz > b.log
and looked at a.log and b.log
They differ only as follows: a.log has
First 10 atoms of atsort - orthog coordinates
16204FE1 ICS 6496 10.0180 -7.5680 56.1090 1.00 5.97 6
fractional coordinates 0.38411-0.05791 0.55929
First 10 atoms of atsort - orthog coordinates
16289FE1 ICS 7496 35.7530 7.5810-12.1820 1.00 5.91 6
fractional coordinates 0.38376 0.05800-0.12143
First 10 atoms of sorted file in asym unit -
20.61588 0.44071 0.44209 105.97 1.00 6 ***ZZZ END
10.38376 0.87857 0.05800 205.91 1.00 6 ***ZZZ END
First atom of sorted file in atsort
20.61588 0.44071 0.44209 105.97 131.00 ***ZZZ END
whereas b.log has
First 10 atoms of atsort - orthog coordinates
16204FE1 ICS 6496 35.7530 7.5810-12.1820 1.00 5.91 6
fractional coordinates 0.38376 0.05800-0.12143
First 10 atoms of atsort - orthog coordinates
16289FE1 ICS 7496 10.0180 -7.5680 56.1090 1.00 5.97 6
fractional coordinates 0.38411-0.05791 0.55929
First 10 atoms of sorted file in asym unit -
10.38376 0.87857 0.05800 105.91 1.00 6 ***ZZZ END
20.61588 0.44071 0.44209 205.97 1.00 6 ***ZZZ END
First atom of sorted file in atsort
10.38376 0.87857 0.05800 105.91 131.00 ***ZZZ END
What I don't understand is why the sorted lists are different? Sorting should
make the resulting lists look the same, to my limited understanding. What is
peculiar about the coordinates of these atoms is that there x coordinate in
fractional units is almost the same, and their y coordinate is mirrored at the
origin.Maybe that could play a role.
Kay
