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

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

***  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