Dear George,
I really appreciate your kind offer but I have just solved
the problem.
To all that may have the same issue in the future, I
should say that in my case the problem was related to the
use of SHELXPRO. I was not using it properly to transform
the chains read by SHELXL (numbered) to chains A, B .....
read by the programs of the CCP4 suite.
I was using the G option but I didn't know how to rename
the chains. To do that just use the $ symbol and then
you'll be asked the chain ID (type A, B, C ....), which
residues you want to include in that chain and the number
of the first residue in the new chain. Do this for all the
chains you have in your model.
I hope this can help other newbies like me :D
Cheers,
Fátima
Em Mon, 2 May 2011 16:34:50 +0200
"George M. Sheldrick" <[email protected]>
escreveu:
Dear Fatima,
Maybe one of the CCP4 experts has been able to answer
your question. In
case this has not happened, I have attached a little
(linux) program
that should do what you want. To find out how to run it,
enter the program
name without any parameters:
./b-mean
I have also attached the Fortran source, you will see
that it is a very
simple-minded program.
Best wishes, George
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-22582
On Wed, 27 Apr 2011, Fatima Fonseca wrote:
Dear all:
I am dealing with a SHELXL/ BAVERAGE issue.
I have refined a few structures in SHELXL but I think I
am not converting properly the coordinates into the .pdb
format. I am trying to use Baverage but I get an error
The program run with command: baverage XYZIN
"C:/datasets/34_MolP.pdb" XYZOUT
"C:/datasets/34_MolP_baverage1.pdb" RMSTAB
"C:/datasets/34_MolP_bavrmstab1.txt"
has failed with error message
BAVERAGE: XYZOPEN: Error opening logical name XYZIN
Thank you very much. Any comments will be appreciated.
Fátima
---------------------------
Maria Fátima da Fonseca
PhD student
CESAM & Dep. Biologia
Campus Universitário de Santiago, Universidade de Aveiro
3810-Aveiro, Portugal
Fax: 234 372 587
E-mail: [email protected]
http://biomicrolab.web.ua.pt
