Dear Shijun,
hkl2map is a very nice graphical user interface that makes it easy to use the
SHELX programs; I've used it successfully around 3A. You find documentation and
download information for SHELX C/D/E and hklmap in the CCP4 community wiki, at
http://strucbio.biologie.uni-konstanz.de/ccp4wiki/index.php/SHELX_C/D/E
hkl2map also writes a script, xxx_phs2mtz.csh
#!/bin/csh -f
#
# Shell script for converting phs to mtz-format
# This script was written by HKL2MAP 0.4.c-beta
# f2mtz keeps order of columns
# cad picks up things in a different order and then writes E1...E4
#
# To convert from phs to mtz type:
# ./sad_phs2mtz.csh <name>.phs
#
set fname = $1:r
f2mtz hklin ${fname}.phs hklout t_tmp.mtz > t_f2mtz.log <<END
CELL 79.100 79.100 38.3 90 90 90
SYMM P212121
LABOUT H K L FP FOM PHIB SIGFP
CTYPOUT H H H F W P Q
END
#
cad hklin1 t_tmp.mtz hklout $fname.mtz > t_cad.log <<eof-cad
LABIN FILE 1 E1=FP E2=SIGFP E3=PHIB E4=FOM
LABOUT E1=FP E2=SIGFP E3=PHIB E4=FOM
eof-cad
that helps with the conversion of the .phs file to a .mtz file. The latter can
then be used in the buccaneer/refmac autobuild/refine pipeline provided by
ccp4i, to complete the structure.
Please note that for the final refinement stages (which involve manual model
adjustment), one should switch from this SHELXE-provided file to a .mtz file
written by XDSCONV or (C)TRUNCATE because SHELXE does not use the French&Wilson
procedure for converting intensities to amplitudes.
Hope that helps,
Kay
On Wed, 28 Dec 2016 14:46:03 +0800, 张士军 <[email protected]> wrote:
>Hello everyone
>
> I am learning phasing SAD data now ,and I got some files(like i.phs , .pdb
> ,fa.res, fa.pdb) when I using SHELXC/D/E,and I know fa.pdb and fa.res
> (which contain heavy atom information) are used for the further solution
> searching ,and .phs file can read by coot. my question are :what is the
> .phs used for(or which step it can be used ?) ,just for check my structure ?
> Can I convert this .phs file into .mtz ,and used it for refinement or model
> building after I found structure solution ? And only the heavy atom site file
> (fa.pdb)is used when I searching my structure solution using software? Can
> you guys give me some software suggestions about solution searching after
> SHELXC/D/E when the data resolution is around 3A? Thanks a lot !!!!
>
>Best Regard
>
>Shijun
