Hi Firdous, I've been watching this conversation and I think it reached the point so I'm now curious.. Would you mind sharing the model file with us so that we evaluate the situation and suggest a way forward? If you choose to share files, please send it to me and Nigel, not the whole phenixbb list! Pavel On 6/15/21 22:51, Firdous Tarique wrote:

Hi Nigel

Thanks for this information. To be more specific. If the ribosome contains many modified bases then I have to generate restraints for each of these ligands separately and add them one by one using the Real Space Refinement Add file menu along with the map and the whole 40S coordinates and run it. Am I right ? Is there anyway If the protein contains multiple ligands and you want to generate for all in a single output file as it does in refmac, in that case a single cif file should work for all. I saw one option here but it says it is generally not preferred to generate restraints for multiple ligands from the pdb.

My second question is regarding Elbow which is how to use it in its best possible way, particularly for determining the final geometry of the ligand. For example the tool suggests that one can *Use simple optimization*, or *Optimize using elbow AM1 QM method*, or *Optimize using 3rd party QM package*, or *Provide final geometry from file.*

What do you think? What to use for a general restraint generation for a ligand from an already known structure.

I am new to Phenix, would appreciate it if you please share with me a general workflow for using eLBOW and how to use it during refinement.

Best

Firdous

On Wed, Jun 16, 2021 at 1:19 AM Nigel Moriarty mailto:[email protected]> wrote:

Firdous

You need to generate restraints for the missing entities. You can use eLBOW.

https://www.youtube.com/watch?v=8qVYTUVKlbQ https://www.youtube.com/watch?v=8qVYTUVKlbQ

and I can help you.

Cheers

Nigel

--- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709     Email : [email protected] Fax   : 510-486-5909      Web  : CCI.LBL.gov http://CCI.LBL.gov ORCID : orcid.org/0000-0001-8857-9464 https://orcid.org/0000-0001-8857-9464

On Tue, Jun 15, 2021 at 11:14 AM Firdous Tarique mailto:[email protected]> wrote:

Hi

I am trying to do real space refinement of a 40S rigid body docked model in a cryoEM map of 4.8 Angstrom resolution. The PDB contains some modified nucleic acid bases  due to which the program ends with the following error.

Fatal problems interpreting model file: Number of atoms with unknown nonbonded energy type symbols; 52 Please edit the model file to resolve the problems and /or supply a CIF file with matching restraint definitions, along with apply_cif_modification and apply_cif_link parameter definitions if necessary.

Seems its refinement library is not able to read the modified bases. Can you please advise how to fix this problem. What is the best way to update the library ? Any suggestions are highly appreciated.

Best

Firdous _______________________________________________ phenixbb mailing list [email protected] mailto:[email protected] http://phenix-online.org/mailman/listinfo/phenixbb http://phenix-online.org/mailman/listinfo/phenixbb Unsubscribe: [email protected] mailto:[email protected]

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