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Hello All,
I am refining a large sturcutre 1500AA/asym to 1.1 A resolution.
I do isotropic looks good. Then TLS with 8 groups - R-factor and R-free
drop over a percent.
then I go ahead and do anisotropic refinement and things begin to go
crazy.
My R-factor and R-free at the end of TLS is 17.7 and 19.4.
When I refine on my Linux box (ccp4 -4.2 ) this is what happens...
$$
Ncyc Rfact Rfree FOM rmsBOND rmsANGLE rmsCHIRAL $$
$$
1 0.191 0.201 0.828 0.011 1.373 0.089
2 0.194 0.201 0.812 0.011 1.420 0.092
3 0.211 0.216 0.756 0.013 1.483 0.095
4 0.225 0.227 0.736 0.015 1.536 0.099
5 0.237 0.238 0.695 0.017 1.606 0.106
6 0.246 0.254 0.695 0.018 1.689 0.110
$$
With loads and loads of eigen value errors (too small -reset).
However, on a note of desparation I tried to do the same on an XP1000 and
I had the same problem - however when I swith to an SGI R10000, IRIX 6.5
Something strange happens - everything looks great... - see below...
$$
1 0.173 0.186 0.875 0.011 1.373 0.089
2 0.170 0.184 0.879 0.010 1.341 0.088
3 0.168 0.181 0.883 0.009 1.335 0.087
4 0.169 0.182 0.882 0.009 1.328 0.087
5 0.168 0.182 0.882 0.009 1.326 0.087
6 0.169 0.182 0.882 0.009 1.323 0.087
Both jobs had exact same starting PDB file and exact same mtz file and
exact same script file....
so whats going on??????
thanks.
Rams.
--
S. Ramaswamy
Department of Biochemistry.
University of Iowa.