Re: [ccp4bb]: conversion of .phs phase file (xtalview) to .mtz format

[Paul Hubbard <phubbard@post.its.mcw.edu>]

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To correct the first option - don't use MAP2FS (it goes the opposite direction).
Try a programme called PMAPPAGE (I think you can get it from David Schuller) -
this goes straight from a FSFOUR map to a DSN6 map.

Paul Hubbard wrote:

> ***  For details on how to be removed from this list visit the  ***
> ***          CCP4 home page http://www.ccp4.ac.uk         ***
>
> Hi,
>
> There are a number of options -
>
> 1) Calculate the map in FSFOUR format using the .phs file (there's a programme
> in PHASES which can do that - and I'm sure there's something in SHELX) and
> convert it to CCP4 using something like map2fs. Then convert to DSN6 (O) using
> MAPMAN
>
> 2) FFT the .phs file in XTALVIEW and look at the maps in there (I prefer this
> with initial phasing as you can play with resolution cutoff).
>
> 3) Finally to answer your original question:
>
> Here's the command script to convert a modified form of a PHASIT .phs file  to
> an MTZ file (the HL coeffs. had to be unpacked):
>
>  symmetry pXXX
> cell XX XX XX 90 90 90
> format '(3f4.0,f11.2,f8.2,f7.3,4f11.3)'
> skipline 0
> labout H K L FP PHIB FOM HLA HLB HLC HLD
> ctypout H H H F P W A A A A
> PNAME PROJECT
> DNAME
> end
> ## This script run with the command   ##########
> # f2mtz HKLIN phasit.phs HKLOUT
> /tmp/paul/PROJECT_25_1_mtz.tmp
> ################################################
>
> Hope it helps.
>
> AGS
>
> Ram Thaimattam wrote:
>
> > ***  For details on how to be removed from this list visit the  ***
> > ***          CCP4 home page http://www.ccp4.ac.uk         ***
> >
> > Dear All,
> > thanks for many suggestions to my previous query.
> > let me put it in much simpler words.
> > the phase file that is obtained from SHELXE is in XtalView .phs format.
> > The out put thus contains h k l Fo f.o.m. phi inaddition to an extra column
> > which i don`t have any idea. few lines from tjis file are shown below.
> >   30   0   0    86.43  0.3106     0.0   55.00
> >   32   0   0   332.72  1.0000     0.0   16.33
> >   34   0   0   861.58  1.0000     0.0   29.95
> >   36   0   0   130.30  0.9879     0.0   36.49
> >   38   0   0    82.41  0.8549     0.0   41.21
> > Now my next job is to see the density map in O. So i request you to kindly
> > show me a way to this. I have tried to import this file in "f2mtz" in user
> > defined format as there is no default .phs format in the current options
> > but i could not succeed in doing that. I would be thankful to you if you
> > could help me to solv this problem.
> > thanking you,
> > sincerely,
> > ram
>
> --
> Paul Hubbard
> Dept. of Biochemistry
> Medical College of Wisconsin
> Phone: 414-456 4305
> Fax: 414-456 6510
> URL: iris9.biochem.mcw.edu

--
Paul Hubbard
Dept. of Biochemistry
Medical College of Wisconsin
Phone: 414-456 4305
Fax: 414-456 6510
URL: iris9.biochem.mcw.edu