Hi,
Indeed, I just tested version 5.3.0040, and there the ANISO seems to work.
~L~
_______________________________________
Lari Lehtiö
Structural Genomics Consortium
Medical Biochemistry & Biophysics Dept.
Karolinska Institute
Stockholm, Sweden
_______________________________________
----- Original Message -----
From: Ian Tickle <[log in to unmask]>
Date: Wednesday, September 19, 2007 2:22 pm
Subject: Re: [ccp4bb] anisotropic scaling in refmac versions
To: [log in to unmask]
> I think this isn't a problem in the latest version of Refmac (0040
> I think), so try downloading it from the York site.
>
> -- Ian
>
> > -----Original Message-----
> > From: [log in to unmask]
> > [mailto:[log in to unmask]] On Behalf Of Alejandro
> Buschiazzo> Sent: 19 September 2007 13:20
> > To: Lari Lehtio
> > Cc: [log in to unmask]
> > Subject: Re: [ccp4bb] anisotropic scaling in refmac versions
> >
> > Hello,
> > I wonder if there was any direct answer to the question that
> > Lari made a
> > couple of days ago.
> > Sorry if I missed it, but I believe there wasn't any response to
> the
> > ccp4bb...
> >
> > thanks
> >
> > Alejandro
> >
> >
> > Lari Lehtio wrote:
> > > Dear All,
> > >
> > > I just came back from the beam line and started to continue
> > my work on a structure that I solved
> > > while collecting other data. I noticed that my R-factors
> > were a lot higher at home lab although
> > > I was using the exact same input files.
> > >
> > > I then noticed that the version was different:
> > >
> > > The one giving lower R-factors was
> > > Refmac_5.2.0019 version 5.2.0019 : 06/09/05
> > >
> > > And the one giving higher:
> > > Refmac_5.3.0032 version 5.3.0032 : 02/16/06
> > >
> > > I happened to have the older version also in my home pc, so
> > I tried again and indeed, 5.2.0019
> > > gives lower R-factors.
> > >
> > > The input command is identical, but when I "diffed" the
> > pdb-files, I noticed that anisotropic
> > > scale is missing in the newer files. Did I make a mistake?
> > How can I turn it back on.
> > >
> > > Below is the diff output and the command used for refmac.
> > >
> > > Thank you in advance,
> > >
> > > ~L~
> > >
> > > < REMARK 3 PROGRAM : REFMAC 5.2.0019
> > >
> > >> REMARK 3 PROGRAM : REFMAC 5.3.0032
> > >>
> > > < REMARK 3 R VALUE (WORKING + TEST SET) : 0.21101
> > > < REMARK 3 R VALUE (WORKING SET) : 0.20867
> > > < REMARK 3 FREE R VALUE : 0.25559
> > >
> > >> REMARK 3 R VALUE (WORKING + TEST SET) : 0.23077
> > >> REMARK 3 R VALUE (WORKING SET) : 0.22807
> > >> REMARK 3 FREE R VALUE : 0.28228
> > >>
> > > < REMARK 3 BIN R VALUE (WORKING SET) : 0.240
> > >
> > >> REMARK 3 BIN R VALUE (WORKING SET) : 0.262
> > >>
> > > < REMARK 3 BIN FREE R VALUE : 0.288
> > >
> > >> REMARK 3 BIN FREE R VALUE : 0.343
> > >>
> > > < REMARK 3 MEAN B VALUE (OVERALL, A**2) : 25.271
> > >
> > >> REMARK 3 MEAN B VALUE (OVERALL, A**2) : 29.941
> > >>
> > > < REMARK 3 B11 (A**2) : 2.35
> > > < REMARK 3 B22 (A**2) : -1.99
> > > < REMARK 3 B33 (A**2) : 0.32
> > >
> > >> REMARK 3 B11 (A**2) : 0.00
> > >> REMARK 3 B22 (A**2) : 0.00
> > >> REMARK 3 B33 (A**2) : 0.00
> > >>
> > > < REMARK 3 B13 (A**2) : 0.90
> > >
> > >> REMARK 3 B13 (A**2) : 0.00
> > >>
> > >
> > >
> > ______________________________________________________________
> > _______________________
> > > make check NONE
> > > make -
> > > hydrogen YES -
> > > hout NO -
> > > peptide NO -
> > > cispeptide YES -
> > > ssbridge YES -
> > > symmetry YES -
> > > sugar YES -
> > > connectivity NO -
> > > link NO
> > > refi -
> > > type REST -
> > > resi MLKF -
> > > meth CGMAT -
> > > bref ISOT
> > > ncyc 10
> > > scal -
> > > type SIMP -
> > > reso 2.100 19.976 -
> > > LSSC -
> > > ANISO -
> > > EXPE
> > > solvent YES -
> > > VDWProb 1.4 -
> > > IONProb 0.8 -
> > > RSHRink 0.8
> > > weight -
> > > MATRIX 0.1
> > > monitor MEDIUM -
> > > torsion 10.0 -
> > > distance 10.0 -
> > > angle 10.0 -
> > > plane 10.0 -
> > > chiral 10.0 -
> > > bfactor 10.0 -
> > > bsphere 10.0 -
> > > rbond 10.0 -
> > > ncsr 10.0
> > > labin FP=FP SIGFP=SIGFP -
> > > FREE=FreeRflag
> > > labout FC=FC FWT=FWT PHIC=PHIC PHWT=PHWT DELFWT=DELFWT
> > PHDELWT=PHDELWT FOM=FOM
> > > PNAME unknown
> > > DNAME unknown130907
> > > RSIZE 80
> > > END
> > >
> > > _______________________________________
> > >
> > > Lari Lehtiö
> > > Structural Genomics Consortium
> > > Medical Biochemistry & Biophysics Dept.
> > > Karolinska Institute
> > > Stockholm, Sweden
> > > _______________________________________
> > >
> > >
> > >
> >
> >
> > --
> > Alejandro Buschiazzo, PhD
> > Research Scientist
> > Laboratory of Structural Biology
> > Pasteur Institute of Montevideo
> > Mataojo 2020
> > Montevideo 11400
> > URUGUAY
> >
> > Phone: +5982 5220910 int. 120
> > Fax: +5982 5224185
> >
> >
>
>
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