[ccp4bb] serial MR / refinement

2015-02-03 Thread Eike Schulz
Dear all, I am looking for a way to automate molecular replacement and refinement runs. From ligand / fragment screening trials we have many datasets of the same protein with various resolutions (2.8 – 1.2Å). The apo-structure is known and well refined. The cell constants are fairly similar

[ccp4bb] DNA interaction 2D plot software

2013-10-16 Thread Eike Schulz
Hello everyone, I would like to display the interactions of a protein dsDNA complex in a simplified 2D plot, similar to what LIGPLOT does for protein ligand interactions. In many articles you find interactions displayed in such a way but as far as I know those are hand-made. In my experience

[ccp4bb] Coot 0.7 Saving Dialog opens behind main window

2012-10-30 Thread Eike Schulz
Dear Coot-users, I am running Coot-0.7 on OSX 10.6.8. Installation from the 'Scott'-package was no problem at all ­ it runs very smoothly. However, whenever I want to save the coordinates the saving dialog open -behind- the main window. To be more precise: the coordinate molecule selector opens

[ccp4bb] partial specific volume

2012-05-24 Thread Eike Schulz
Hello everyone, I am working on protein RNA complex and would like to verify the oligomeric state from the crystal structure by analytical ultracentrifugation (AUC). To fit data from AUC we need a good estimate of the partial specific volume of the complex, therefore I wanted to retrieve this

[ccp4bb] Off topic: PyRosetta unrecognized aa Ur

2012-02-08 Thread Eike Schulz
Hello everybody, This is slightly off-topic but I still hope there might be somebody in the crowd with (Py)Rosetta experience. I successfully tried protein_protein docking before, but now I am trying to dock a RNA into a protein using PyRosetta v.1.1, which, as you can imagine, fails in a new an

Re: [ccp4bb] ROSETTA for MR model generation

2010-08-25 Thread Eike Schulz
Hello Kornelius, In 2 or 3 cases I successfully used a homology model for molecular replacement using a model generated from the PHYRE server http://www.sbg.bio.ic.ac.uk/~phyre/. I know it is not the same as ROSETTA but if there is some sequence homology you might be lucky... Best regards Eike

Re: [ccp4bb] Butandiol as cryopotectant

2010-03-23 Thread Eike Schulz
Hello Dave, I have good experience with concentrations between 10% and 15% 2,3-butanediol. My typical starting concentration is 12.5%. Good luck. Eike Am 23.03.10 08:27 schrieb David Briggs unter drdavidcbri...@gmail.com: 2,3-BD users, What sort of concentrations are you using?

[ccp4bb] Postdoc Position at University of Goettingen

2009-07-08 Thread Eike Schulz
Hello Everyone, I am posting this in behalf of Ralf Ficner, please do not reply to me but directly contact Ralf Ficner (see below). Kind regards Eike The Department of Structural Biology at the Georg-August-University Goettingen, Germany, seeks to recruit an outstanding postdoctoral

Re: [ccp4bb] environ.def / default.def

2008-05-17 Thread Eike Schulz
from the ccp4i GUI - it complains not to be able to extract data from an .mtz file. Did I miss anything important? Kind regards Eike On Fri, 2008-05-16 at 14:37 -0700, William Scott wrote: On Fri, May 16, 2008 1:06 pm, Eike Schulz wrote: Hello everybody

Re: [ccp4bb] environ.def / default.def

2008-05-17 Thread Eike Schulz
, although I have a much better one that makes use of zsh customizable completions and so forth). Here's some more info on unix shells: http://xanana.ucsc.edu/xtal/unix.html On May 17, 2008, at 1:48 AM, Eike Schulz wrote: Hello again, sourcing environ.def or ccp4.setup-bash

[ccp4bb] environ.def / default.def

2008-05-16 Thread Eike Schulz
Hello everybody, once more a beginners question on some probably Linux related problem. Eventhough my ccp4 installation seemed to work fine all the way MTZDUMP and the applications which use it (namely refmac ...) unfortunatly fail with the following error:

Re: [ccp4bb] environ.def / default.def

2008-05-16 Thread Eike Schulz
not to be able to extract data from an .mtz file. Did I miss anything important? Kind regards Eike On Fri, 2008-05-16 at 14:37 -0700, William Scott wrote: On Fri, May 16, 2008 1:06 pm, Eike Schulz wrote: Hello everybody

[ccp4bb] glycosidic bonds for refmac library

2007-09-06 Thread Eike Schulz
Hello everyone, I have a couple of structures which contain oligomeric sugars in different conformations. Is there any general way of defining a glycosidic bond for the refmac library - instead of creating .cif files for every single ligand-structure ? Thank you very much in advance Eike