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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.
#