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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.