Hi
Thanks for your quick response.
a) I have used CNS script cns_to_o.inp and then used the CCP4 COORDCONV
utility with
convert file in PDB to PDB option and input the unit cell information.
(have tried Xplor to PDB option earlier, it failed with input error).
b) Then I run refmac with the input PDB file(from COORDCONV) and mtz file.
and got the following error message.
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
The program run with command: /usr/local/ccp4-6.1.1/bin/refmac5 XYZIN
"/Network/Servers/genuinerisk.bmb.psu.edu/Users/manoj/Documents/crystallography/dRc
c1t2/CCP4/cns_opdb.pdb" XYZOUT "/tmp/manoj/Project1_131_2_pdb_1.tmp" HKLIN
"/Network/Servers/genuinerisk.bmb.psu.edu/Users/manoj/Documents/crystallography/dRc
c1t2/dRcc1t2_ct488a1/rdmct488a1_p212121_b.mtz" HKLOUT
"/tmp/manoj/Project1_131_3_mtz_1.tmp" LIBOUT
"/Network/Servers/genuinerisk.bmb.psu.edu/Users/manoj/Documents/crystallography/dRc
c1t2/CCP4/Project1_131_lib.cif"
has failed with error message
Refmac_5.5.0072: Fatal error. Cannot continue
***************************************************************************
#CCP4I TERMINATION STATUS 0 Refmac_5.5.0072: Fatal error. Cannot continue
#CCP4I TERMINATION TIME 01 Sep 2009 11:17:49
#CCP4I MESSAGE Task failed
My guess is that the file conversion to PDB have not worked. I will appreciate
any help to
understand what going on and how do I resolve this .
Thanks
Penn State university
Biochemistry
State College
PA
Manoj
On Tue, 01 Sep 2009 20:29:44 +0530 wrote
>
The CNS script cns_to_o.inp will convert CNS .mtf
files to .pdb files. You can edit the CNS form using the CNS web
interface and then run the script from the command line. Alternatively,
I think the CCP4 program COORDCONV will convert XPLOR/CNS files to PDB
format (I haven't done this, however.)
Manoj Saxena wrote:
Hi all,
How to convert CNS coordinate file to PDB file format that can be used
for refinement in
refmac. Is there any utility in CCP4 or other GUI based interface that
can convert CNS output
file to PDB .
Thanks .
Manoj
Penn Sate University
Biochemistry
State College
PA
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