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[ccp4bb]: Re: Heavy atom sites
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> 1 0.3164 0.0508 0.1172 16.87 2.71 23.38 3.44 1
> 2 0.1836 0.4492 0.1172 9.79 23.95 23.38 3.44 1
> 3 0.8164 0.5508 0.1172 43.53 29.37 23.38 3.44 1
> 4 0.6836 0.9492 0.1172 36.45 50.61 23.38 3.44 1
> 5 0.8242 0.4453 0.1191 43.94 23.74 23.77 2.48 2
> 6 0.1758 0.5547 0.1191 9.37 29.57 23.77 2.48 2
> 7 0.6758 0.0547 0.1191 36.03 2.92 23.77 2.48 2
> 8 0.3242 0.9453 0.1191 17.29 50.40 23.77 2.48 2
> 9 0.6289 0.6289 0.0098 33.53 33.53 1.95 2.34 3
>
The first four are related by symmetry
# 1 is x, y, z
# 2 is 1/2 - x, 1/2 - y, z
# 3 is 1/2 + x, 1/2 + y, z
# 4 is 1 - x, 1-y, z so it's really -x, -y, z
The next are really close to symmetry with the first (probably NCS close
to a symmetry element):
#5 is ~ 1/2 + x, 1/2 - y, z
#6 is ~ 1/2 - x, 1/2 + y, z
#7 is ~ -x, y, z
#8 is ~ x, -y, z
now for P 43 21 2, the symmetry operators are (thanks Bernhard!):
X, Y, Z
1/2 -Y,1/2 +X,3/4 +Z
-X, -Y,1/2 +Z
1/2 +Y,1/2 -X,1/4 +Z
Y, X, -Z
1/2 +X,1/2 -Y,1/4 -Z
-Y, -X,1/2 -Z
1/2 -X,1/2 +Y,3/4 -Z
and for P 41 21 2
X, Y, Z
1/2 -Y,1/2 +X,1/4 +Z
-X, -Y,1/2 +Z
1/2 +Y,1/2 -X,3/4 +Z
Y, X, -Z
1/2 +X,1/2 -Y,3/4 -Z
-Y, -X,1/2 -Z
1/2 -X,1/2 +Y,1/4 -Z
None of your heavy atom sites are related by a 41 screw (z + 1/4, etc), and
there is no fourfold rotation (x and y would be related). Look through the
IT and see what space group corresponds to the symmetry you do have.
Hope this helps,
Lisa
--
Lisa Edberg (205)934-1611 FAX:(205)934-0480
UAB Center for Biophysical Sciences/Engineering
http://www.cmc.uab.edu/misc/edberg/index.html
"It's not always that Nature is being nasty to us.
Sometimes also we are stupid." -Thomas Schneider