[ccp4bb]: Molrep from ccp4i

[<hay.dvir@weizmann.ac.il>]

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Dear fellows,

	I have x-ray data on a protein of two domains, each has been
already solved independently. Molrep in a batch mode produces a clear
solution for the larger domain (~90%), but fails to produce a convincing
solution for the smaller fragment. I'm currently trying to fix the
orientation and position of the large domain and search for the solution
of the small fragment, which couldn't be revealed by the map phased by
only the large domain (data is of low resolution ~4.5A).

1. Is there any hope for better sol. for the small fragment?
2. When using the ccp4i interface, the job ends up very fast with a
finished description for this job, but clearly no search has been done.
On the window from which I started ccp4i I get :

12:32:48 MoveFile: input file
/data/dvir/Wat-Prad/ccp4i/tetramer_5_molrep_molrep.doc does not exist

12:32:48 MoveFile: input file
/data/dvir/Wat-Prad/ccp4i/tetramer_5_molrep_molrep.pdb does not exist

At the bottom of the log file of this job I get:

--> --> --> --> --> --> --> --> --> --> WARNING: no such keyword :END

 --> Sol_ inMODEL_file :SURF Y
 Sol_ inSF_file_ :LABIN F=FP SIGF=SIGFP
  ERR: OPEN FILE /FOR READ/
         NAME :SURF Y;
  ERROR: can not open INPUT_COORD_FILE


There seems to be no problem with the format of the two pdb files and of
the mtz file as they are both being accepted by other ccp4i integrated
programs. Both can be viewed from the ccp4i interface so the path is
correct.

Have anybody encountered such a case, what am I missing ?

Any help on that would be greatly appriciated.

Hay.

********************************************
Hay Dvir
Department of Structural Biology
Weizmann Institute of Science
76100 Rehovot Israel
Tel: +972-8-9343759; fax: +972-8-9344159
<hay.dvir@weizmann.ac.il>
********************************************