Dear Fatima, Thanks. I am anyway planning to allow chain identifiers in the next version of SHELXL.
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 Mon, 2 May 2011, Fátima Fonseca wrote: > 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" <gshe...@shelx.uni-ac.gwdg.de> 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: ffons...@ua.pt > http://biomicrolab.web.ua.pt > >
