LARGE DIFF in FREE-R dm vs dmmulti

[Matt Vetting <vetting@xxxxxxxxxxxxxxxx>]

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Has any one seen this occur?


	I am trying to do Solvent flattening, histogram matching,
and four fold crystallographic averaging using dm.  This proceeds
fairly well.....  I have solved other crystal forms and would like
to do multi crystal averaging using dmmulti....  when I run the first
script below ( dm run)  the R-free drops from 57% to about 35%.  When
I try similiar runs in dmmulti (only using one crystal ( so should be
exactly like dm? See second script below ...) )  the R-Free starts at
82% and does eventually drop to about 40%.  When I run dmmulti on a dm'd
mtz file which ended with an R-free of 35%, it starts out with an R-free
of 62%.  Do they compute R-free different?  Is it not doing some
symmetry operation correctly Or am I just insane.......


<<dm run>>

dm hklin ./mtz/marallscph.mtz ncsin1 sub3ccp4.mask Solout dm40.mask
hklout ./mtz/marallscphdm40.mtz > dm40.log << my-data
SOLC 0.45
RESOLUTION 30 3.2
MODE SOLV HIST MULT AVER 
NCYCLE 10
COMBINE FREE 2 RESTORE .3
AVERAGE REFI
OMAT
 1.0 0.0 0.0
 0.0 1.0 0.0
 0.0 0.0 1.0
 0.0 0.0 0.0
AVERAGE REFI
OMAT
  -0.37378806     0.03059709     0.92700928
   0.03765259    -0.99813151     0.04812682
   0.92674953     0.05289356     0.37193757
  21.38406944     3.45840168   -14.76731396
AVERAGE REFI
OMAT
   0.35234559     0.07536496    -0.93283051
   0.07322666    -0.99591643    -0.05280283
  -0.93300074    -0.04970321    -0.35642558
  61.90946579     5.34810352    90.51708221
AVERAGE REFI
OMAT
    -0.99371356    -0.11187287    -0.00424756
    -0.11186321     0.99372065    -0.00244531
     0.00449445    -0.00195479    -0.99998796
    82.66403198     4.63078976    76.15841675
LABIN FP=FN3 SIGFP=SIGFN3 PHIO=PHI1 FOMO=FOM1 
LABOUT PHIDM=PHI2 FOMDM=FOM2
my-data


<<dm-multi run>>


dmmulti hklin1 ./mtz/marallscphdm40.mtz mskin1 sub3ccp4.mask hklout
.../mtz/marallscphdmulti1.mtz > dmmulti1.log << my-data
SOLC 0.45
RESOLUTION 30 3.2 
MODE SOLV HIST AVER 
NCYCLE 10 FREE 2
AVERAGE REFI
OMAT
 1.0 0.0 0.0
 0.0 1.0 0.0
 0.0 0.0 1.0
 0.0 0.0 0.0
AVERAGE REFI
OMAT
  -0.37378806     0.03059709     0.92700928
   0.03765259    -0.99813151     0.04812682
   0.92674953     0.05289356     0.37193757
  21.38406944     3.45840168   -14.76731396
AVERAGE REFI
OMAT
   0.35234559     0.07536496    -0.93283051
   0.07322666    -0.99591643    -0.05280283
  -0.93300074    -0.04970321    -0.35642558
  61.90946579     5.34810352    90.51708221
AVERAGE REFI
OMAT
    -0.99371356    -0.11187287    -0.00424756
    -0.11186321     0.99372065    -0.00244531
     0.00449445    -0.00195479    -0.99998796
    82.66403198     4.63078976    76.15841675
LABIN FP=FN3 SIGFP=SIGFN3 PHIO=PHI2 FOMO=FOM2 
LABOUT PHIDM=PHI3 FOMDM=FOM3
my-data


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"If we knew what the hell we were doing, it wouldn't be research..."   
"Eagles may soar, but weasels don't get sucked into jet engines...."   
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Matthew W. Vetting             ////      Biochemist by choice,          
Vetting@xxxxxxxxxxxxxxxx      (o o)      Crystallographer by accident, 
Department of Biochem.   -oOO--(_)--OOo- Computer Hack by force,       
SMAIL 631 Erie St. Minneapolis MN 55414  Poor by position...           
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