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Docking2: Mismatch between score file and graph

Category: 
Docking

When looking at the graphical docking output (Interface score I_sc / RMSD) the values shown when hovering over the dot do not match the values on the graph itself (see screenshot, ScoreGraph.png). The lowest scoring decoy has a I_sc of ~-6 while the value shown is -4.5. The numbers of the decoy do not match either, the lowest scoring decoy from the result list is 0927 and has a I_sc of -6.228 (which would fit the graph), but on the graph the number is 0836. In another run the values and numbers matched.

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Enzyme Design

Category: 
Enzyme Design

Hi,

I would like to know whether the enzyme design protocol of Rosetta Suite can be used for increasing the catalytic activity of the enzyme. Here, I don't have to design the active site from scratch, but I need to design the active site in such a way so that the catalytic activity of the enzyme is increased. Also, the enzyme I am dealing with does not have data for transition state modeling for the substrate that I am dealing with.

Please provide you comments and suggestions

Thanks
--
BH

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Instructing design scripts to use noncanonical AA instead of canonical

Category: 
Design

Hi, novice Rosetta user here (so apologies in advance for simple / silly questions).

I have small peptide ligands that I am using in standard grafting / design. This has been relatively straightforward. However, one monkey wrench I'd like to throw into the works would be for the design scripts to use a noncanonical amino acid instead of the corresponding canonical one. For example, instead of tyrosine, design interfaces assuming all tyrosines are phosphorylated, or alternatively, impose acetylation or methylation on certain residues.

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Error encountered during Rosetta loop modeling

Category: 
Loop Modeling

Hi everyone,

I'm trying to run Rosetta kinematic loop on my computer but I got an error message after few seconds:

ERROR: Cannot open PDB file "input_pdb"
ERROR:: Exit from: src/core/import_pose/import_pose.cc line: 184

The comand that I have used and the screenshot of the error page is shown below:

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Problems with the RNA Denovo server

Category: 
ROSIE

Hello,
I have problems using the RNA Denovo protocol on the web server. I try to get a structure for a duplex RNA, with a bulge, and the calculations fail, giving the error message: Protocol failed to produce any results! (File output/protein-0.out not found!)

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Modify and re-compile a single application in Rosetta

Category: 
Compilation

Hi all,

I would like to make a change to the source code of a particular application - it's a very minor, but necessary, change that should make the application more broadly applicable.

However, having made the change in the .cc file - how would I go about recompiling the code so that it links to the rest of the Rosetta package, or is the simplest way just to recompile the whole package?

Thanks in advance.

wsg

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download decoy structures as .tar file?

Category: 
ROSIE

I am new to ROSIE (in fact new to Rosetta). I was able to submit some dockin runs and get the results. I want to download the 1000 decoy structures for doing my own post-docking analysis but I cant figure out how to download them as .tar / .zip file.

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Loop modeling script - unwanted change of amino acid identities

Category: 
Loop Modeling

When running the Loop Modeling script on my protein of interest, the identity of the amino acids in the loop changes when it generates the full atom model from the centroid model. In other words, in the centroid model the amino acids are equivalent to the protein sequence from the original PDB, but they are "mutated" in the FA model (often to lots of G's). Is there a way to prevent this from happening?

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Build Rosetta in cygwin with scons (Windows7)

Category: 
Compilation

Hello , I have been to trying build Rosetta in cygwin with scons to build large fusion protein.
I know here is not scons and cygwin forum...but I couldn't find recent post in another forum.

I installed scons 2.3.3 from binary(.tar.gz)
and added Path
PATH=cygdrive/c/Python27/Scripts
and
PATH=cygdrive/c/Python27

but I typed below command and got below error

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Steric clashes in RNA minimization

Category: 
Nucleic Acids

I have run into an intermittent problem with RNA_minimizer within the rna_denovo application. I am using identical setups in different directories and shells. I have two calculations currently running without problems. When I try the same calculation in a 3rd directory, I am getting high scores for lk_nonpolar and the resulting pdb structures have steric clashes with overlap side chain atoms. There are no errors reported during the calculation, but the results are not usable.

The calculation is a simple rna hairpin using rna_helix to generate the stem.pdb file:

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