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 <[EMAIL PROTECTED]> Date: Wednesday, September 19, 2007 2:22 pm Subject: Re: [ccp4bb] anisotropic scaling in refmac versions To: CCP4BB@JISCMAIL.AC.UK > 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: [EMAIL PROTECTED] > > [mailto:[EMAIL PROTECTED] On Behalf Of Alejandro > Buschiazzo> Sent: 19 September 2007 13:20 > > To: Lari Lehtio > > Cc: CCP4BB@JISCMAIL.AC.UK > > 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 > > > > > > > Disclaimer > This communication is confidential and may contain privileged > information intended solely for the named addressee(s). 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