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[ccp4bb]: scaling problem



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Dear All,
coming from a SAD-data set, SOLVE/RESOLVE to refmac
a scaling problem came up with CCP4 v4.01.
Neither isotropic nor anisotropic scaling works,
what is going wrong?
Thanks,
Jürgen J. Müller

*****************SCALING***************
Scale and B factors calculated by log scaling =      0.9897
-13.24
log scaling is minimization of
sum(ln(FO)-ln(FC)-log(scale)+sin^2(th/lm)*B)
Number of reflection used for scaling=    39829
***************************************

Maximum number of refinement cycles        10
Initial values of K-s and B-s
    1     0.990   -13.241
    2    -0.750   200.000
 cycles number          0
 Value of functional =    0.118956E+11
Current values of K-s and B-s
    1     1.318    -2.553
    2    -0.607    70.000
 cycles number          1
 Value of functional =    0.115204E+11
Current values of K-s and B-s
    1     1.680     1.859
    2    -0.940    70.000
 cycles number          2
 Value of functional =    0.112335E+11
Current values of K-s and B-s
    1     1.681     1.284
    2    -0.871    70.000
 cycles number          3
 Value of functional =    0.111168E+11
Current values of K-s and B-s
    1     1.681     1.286
    2    -0.871    70.000
 cycles number          4
===> Warning: Minimisation does not work      <====================
===> Warning: Abnormal termination of parameter estimation<==========
Maximum number of refinement cycles        10
Initial values of K-s and B-s
    1     1.681     1.284     0.000     0.000     1.284     0.000
1.284
    2    -0.871    70.000
 cycles number          0
 Value of functional =    0.111168E+11
Current values of K-s and B-s
    1     1.682     1.456     0.239     0.000     1.491     0.000
0.609
    2    -0.872    70.000
 cycles number          1
 Value of functional =    0.111142E+11
Current values of K-s and B-s
    1     1.690     1.553     0.349     0.000     1.578     0.000
0.710
    2    -0.875    70.000
 cycles number          2
===> Warning: Minimisation does not work
===> Warning: Abnormal termination of parameter estimation
 Overall isotropic B =     1.3023


Refmac-script
#############################################################
#                            CCP4 v4.01
# Refmac step. Refine
#   PROTSCR    - an abbreviated version of PROTOUT
#                it contains atomic coordinates plus all restraint
#                pairings for atoms which actually are present.
#
refmac:
refmac \
HKLIN   $inmtz \
HKLOUT   $SCRATCH/${name}${last}.mtz \
        PROTOUT $SCRATCH/protout.dat \
        PROTCOUNTS $SCRATCH/counts.dat \
        PROTSCR $SCRATCH/counts.scr \
XYZIN   $SCRATCH/${name}${last}.pdb \
XYZOUT  $SCRATCH/${name}${curr}.pdb \
<< eor>>$log_refmac
LABIN FP=FP SIGFP=SIGFP  FREE=FreeR_flag -
        HLA=HLAM HLB=HLBM HLC=HLCM HLD=HLDM
LABO FC=FC PHIC=PHIC FWT=2FOFCWT PHWT=PH2FOFCWT -
     DELFWT=FOFCWT  PHDELWT=PHFOFCWT
REFI TYPE RESTrained RESOLUTION  20 1.94
REFI PHASed SCBL 0.9 BBLUr 20.0               ! " Blur" (ie Scale down)
FOMs
REFI PHASE                                !  use phased Fo Fc
differences for sigmaA estimation
REFI RESI MLKF
REFI BREF ISOTropic
REFI METH CGMAT
WEIGHT EXPE MATRIX 0.5
!Scaling parameters
SCAL TYPE BULK LSSC ANISO
NCYC 5
MONI MANY
BINS 20
end
eor
#
if ($status) exit
# make maps.
#