SHELXD writes the heavy atom coordinates both as a SHELX format .res file
(useful for spotting special positions as well as inputting into SHELXE)
and a .pdb file. Unfortunately you need to edit the name of the space
group into the first line of this PDB file (leave one space after the last
You can run the pdb file through pdbset, supplying cell and spacegroup,
that's probably the quickest way to fix it.
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Tue, 20 Mar 2007, yang li wrote:
Hi:
Now I need to input a
yang li wrote:
Hi:
Now I need to input a heavy atom pdb file in the ccp4 interface, does
ccp4 has a special format for all the programs in the package? I used
heavy atom file from shelxd but it seemed not right. where can I get a
model of such pdb file? Thanks!
SHELX has its own
CCP4 is a collaboration between many and varied authors, so the exact
answer depends on which bit of the ccp4 interface you are talking about!
Generally, most CCP4 programs will work with standard PDB files. The
spacegroup on the CRYST1 line is only needed if a program can't get the
symmetry
