CNS density modification abort error

Yu Wai Chen ywc at mrc-lmb.cam.ac.uk
Thu Oct 28 11:09:45 EST 1999


> I was running DM in CNS and got an abort error:
> 
> XSCLSQ: ---------------------- Cycle  10   10.0000
> ----------------------
>  XSCLSQ: Target=  0.1730  Scale=    1.128  R-factor=   0.3908
>  XSCLSQ: set 1 FOBS    kscal=  -1.000  bscal=    0.00        0.000
> 0.00
>  XSCLSQ: set 2 FSF     kscal=   0.847  bscal=  -17.20        0.000
> 0.09
>  %XSCALE: aborting termination - errors.
>  MULTiscale:  <i>    SET<i>      K<i>          B<i>
>               1      FOBS        -1.0000       0.0000
>               2      FSF      -9999.0000   -9999.0000
>  MULTiscale: K<i>, B<i> are stored in symbols $K<i>, $B<i>
>  MULTiscale: the overall scale is stored in symbol $XSCFFK
>  XSIGMAA: Refinement of SIGMAA has converged
>           Overall mean FOM is   0.00462
>  Problems interpolating or extrapolating data.
>  Input data had the following distribution:
> Data point     1 could not be used
> Data point     2 could not be used
> Data point     3 could not be used
> Data point     4 could not be used
> Data point     5 could not be used
> Data point     6 could be used
>  %NAYBRS error encountered: Less than two data points for
> interpolation/extrapolation
>    (CNS is in mode: SET ABORT=NORMal END)
>  *****************************************************
>  ABORT mode will terminate program execution.
>  *****************************************************

Dear all,

I turned off phase extension and the task now goes to completion instead
of abort.  However, now I get a "SigmaA not converged error" in the log
file.  Can somebody help me out?

 XSCALE: ---------------------- Final
------------------------------------
 XSCALE: Target=  0.0686  Scale=    1.137  R-factor=   0.2442
 XSCALE: normal termination - convergence.
 XSCALE: K<i> has been multiplied by the overall scale ($XSCFFK)   1.137
 MULTiscale:  <i>    SET<i>      K<i>          B<i>
              1      FOBS        -1.0000       0.0000
              2      FSF          1.1021      -2.7144
 MULTiscale: K<i>, B<i> are stored in symbols $K<i>, $B<i>
 MULTiscale: the overall scale is stored in symbol $XSCFFK
          Overall mean FOM is   0.58332
 %XSIGMAA error encountered: Refinement of SIGMAA has not converged.
   (CNS is in mode: SET ABORT=NORMal END)
 #bin | resolution range | #refl | 
    1   4.61   30.00        491      0.9206    0.9141    0.7854   
0.7896
    2   3.66    4.61        456      1.0822    0.9990    0.7116   
0.8402
    3   3.20    3.66        426      0.9607    0.9017    0.8131   
0.7779
    4   2.91    3.20        430      0.8893    0.9019    0.8364   
0.7977
    5   2.70    2.91        423      0.7775    0.8241    0.8160   
0.7988
    6   2.54    2.70        420      0.7709    0.8054    0.8180   
0.8001


Thank you very much.
-- 
===================================================================
Yu Wai CHEN, Ph.D. ..................   email:ywc at mrc-lmb.cam.ac.uk
 Centre for Protein Engineering,             tel:+44-(0)1223-402148
 MRC Centre, Hills Rd, Cambridge CB2 2QH, UK fax:+44-(0)1223-402140
 WWW homepage: http://www.mrc-cpe.cam.ac.uk/~ywc



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