*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk ***
Dear Mustafa Which version of CCP4 are you using? I understood that the version of MTZ2VARIOUS in CCP4 6.0 now applies the FSQUARED keyword when performing OUTPUT USER (in previous versions it didn't do this). Best wishes Peter On Thu, 23 Mar 2006, Mustafa Koksal wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Thank you all, > I think the problem is solved. It has something to do with the allocated space > for the Is in .sca format when SCALEPACK output option is used. When Is are > scaled down by 0.001 they look OK! Alternatively, space could be increased > like > Dr Perrakis recommended (3I4,2F20.1). > But I still can not understand why it does not convert SFs to Is when I use > USER > defined output option. > Thanks for your help, CCP4BB is great!.. > > -- > Mustafa Koksal, Ph.D Candidate > Purdue University > Biochemistry & Molecular Biology > Lilly Hall of Biological Sciences Room B-101 > 915 W. State St West Lafayette, 47907 IN USA > +1 765 4940108 (Office) > +1 765 4635911 (Home) > +1 765 4094198 (Mobile) > > > > Quoting Peter Zwart <[EMAIL PROTECTED]>: > > > no clue about your script, but I would do this with > > iotbx.reflection_file_converter , which you should have if you have the > > latest ccp4 installed. > > > > just try > > > > iotbx.reflection_file_converter --help > > > > for help or type > > > > iotbx.reflection_file_converter foo.mtz --sca=foo.sca --label=FP,SIGFP > > > > to do the conversion > > > > HTH > > > > Peter > > > > > > > > > > Mustafa Koksal wrote: > > > > >*** For details on how to be removed from this list visit the *** > > >*** CCP4 home page http://www.ccp4.ac.uk *** > > > > > > > > >Hi all, > > >I have downloaded SFs for couple of structures from PDB, they are in .cif > > >format. However, I need the intensities in .sca format. I converted .cif to > > >.mtz, then .mtz to .sca using "mtz2various" user defined output option with > > >SCALEPACK output format, which is (3I4,2F8.1). The problem is, > > "mtz2various" > > >says it will convert SFs and SIGFs to Is and SIGIs (FSQUARED) but it > > >doesn't > > do > > >it. It just prints out SFs and SIGFs in .sca format. > > >I used the following script: > > >--- > > >mtz2various HKLOUT 1o04-sf.sca hklin 1o04-sf.mtz <<EOF > > >LABIN FP=FP SIGFP=SIGFP > > >OUTPUT USER '(3I4,2F8.1)' > > >FSQUARED > > >SCALE 1.0 > > >END > > >EOF > > >--- > > >Question1: Is there a problem with that option, or my script? > > > > > >When I use "SCALEPACK" output option, it gives me a strange output like > > this: > > >--- > > > 1 > > > -987 > > > 141.210 152.490 177.200 90.000 90.000 90.000 p 21 21 21 > > > 0 0 8********171456.0 > > > 0 0 12173072.6 9521.2 > > > 0 0 14********119404.8 > > > 0 0 16******** 55484.1 > > > 0 0 18********400304.2 > > > 0 0 26301247.3 15057.7 > > > 0 0 30**************** > > > 0 0 34128629.8 9635.2 > > > 0 0 36********574229.0 > > > > > > > > > > > -- ___________________________________________________ Peter J Briggs, [EMAIL PROTECTED] Tel: +44 1925 603826 CCP4, [EMAIL PROTECTED] Fax: +44 1925 603825 http://www.ccp4.ac.uk/ Daresbury Laboratory, Daresbury, Warrington WA4 4AD
