[ccp4bb]: problem with Refmac5

["David J. Schuller" <djs63@cornell.edu>]

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Hi,

I am having some trouble with Refmac5.  I am using CCP4 4.2.1, REFMAC 
5.1.24.  I am seeing the problem both on a Linux box and on an Alpha/Tru64 
system.

I have a very early, rough version of my model from the first round of 
building.  I put it into REFMAC. Rigid body fitting went OK.  When I 
tried refinement with restraints, with the script below on the Linux box 
it blew up my Histidines and scattered them over a large volume.  I tried 
the same script on the Alpha, and a great number of residues were blown 
up.  Next, still on the Alpha, I added "WEIGHT MATRIX 0.2" to tighten the 
restraints. Most of the protein looked OK, but the Histidines were still 
blown apart.  I.e. on the Alpha with weight 0.2 it looked about like on 
the Linux with the default weight (0.5).

I checked the problems page and didn't see anything like this mentioned.  
My script is below. Are there any obvious errors? Should I drop the weight 
even lower for early refinement?

Thanks. 
 
=======================================================================
"Reductionism is one of those words that makes me want
    to reach for my revolver." - Richard Dawkins 
=======================================================================
                        David J. Schuller
                        modern man in a post-modern world
                        MacCHESS, Cornell University
                        djs63@cornell.edu
----------------------------------
#!/bin/csh -f
#
refmac5 \
HKLIN   ../../ccp4/lys_free.mtz \
HKLOUT   refm02.mtz \
XYZIN   refm01.pdb \
XYZOUT   refm02.pdb \
>refmac2.out \
<<EOF
#
LABIN FP=FP SIGFP=SIGFP  FREE=FreeR_flag
LABO FC=FC PHIC=PHIC    FWT=2FOFCWT PHWT=PH2FOFCWT -
                     DELFWT=FOFCWT  PHDELWT=PHFOFCWT
MAKE HYDR ALL
MAKE CHECK 0
REFI TYPE REST
REFI RESI MLKF
REFI BREF ISOT
NCSR NCHAINS 8 CHAINS A B C D E F G H NSPANS 1 1 310 1
#
SCAL TYPE BULK
NCYC 15
MONI FEW
end
EOF
#