MR in CNS

Miljan Simonovic msimon5 at uic.edu
Wed Mar 15 10:04:15 EST 2000


Since I am using CNS v1.0 PC filtering is done before and after tf
automatically. R factor after tf was 0.51, after simulated annealing
0.41, although I used crappy search model. Packing looks OK. The best
peak, however was number 4 that was somehow related to peak number 1 (15
degrees off in theta 1 and theta 2).
Also, I calculated maps but I have a problem transffering them into
QUANTA (don't like O). I'll figure that out with MAPMAN since QUANTA
reads CCP4 maps.
Interesting part is coming: beforehand I ran AmoRe and appearent
solution is not related to CNS solution. Rotation function solution
seems very similar, but translation is off ?! AmoRe gave me constantly
one peak whatever model I used (no loops, polyAla, etc.) only difference
was in c.c. - lower when include more side-chains and loops. Tried
refinement of that solution and R factor was 0.53.

If you have any advice do not hesitate.

Thanks.
Miljan Simonovic

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