Re: [ccp4bb] Regarding Protein biological assembly

2022-07-18 Thread Deborah Harrus
Dear Abhilash, Starting May 3, 2022, the PDB archive distributes assembly files in PDBx/mmCIF format. You can access the files here: ftp.wwpdb.org/pub/pdb/data/assemblies/mmCIF/ Alternatively, you can use the PDBe download service: https://www.ebi.ac.uk/pdbe/download/ You could retrieve th

Re: [ccp4bb] Regarding Protein biological assembly

2022-07-18 Thread Oleg Sobolev
Hello, You can use phenix.fetch_pdb to get the files and phenix.pdb.biomt_reconstruction command-line tools to get biological assemblies. Depending on your need you can either go with bash/csh scripting calling command-line tools or with python calling functions from CCTBX. Let me know if you need

Re: [ccp4bb] wwPDB_Deposition errors

2022-07-18 Thread Deborah Harrus
Dear Anton, May I suggest that you contact the wwPDB directly through the "Communication" tab of your deposition session? We'll then be able to look at your files and advise you. Kind regards, Deborah PDBe On 18/07/2022 08:39, Anton Hamann wrote: Hello I'm having some trouble uploading t

[ccp4bb] Vacancy for EMDB Team Leader (EMBL Faculty position)

2022-07-18 Thread Gerard Kleywegt
Dear colleagues, EMBL-EBI is looking to recruit a new Team Leader (EMBL Faculty position) to take charge of the Electron Microscopy Data Bank (EMDB; emdb-empiar.org), one of the three core archives of the Worldwide Protein Data Bank organisation (wwPDB; wwpdb.org). In the past two years, EMD

[ccp4bb] formulatrix equipment replacement

2022-07-18 Thread Jeffrey B Bonanno
Hi All, Our Formulatrix imager is nearing its end of life date and we are interested in a suitable replacement. Anyone who has recently purchased a Formulatrix (or similar) imager and who is willing to discuss their experience, please email me directly. Many thanks, Jeff Jeffrey B. Bonanno, P

Re: [ccp4bb] Modified nucleotides

2022-07-18 Thread Keitaro Yamashita
As Refmac5.8.0349 is used, I am almost sure CCP4 8.0 is used. By the way I would recommend to apply CCP4 update 002 (latest), as a LIBG (base pair/stacking restraints) related bug was fixed in Refmac. There might be something wrong with 4D4, but the problem is related to OP3 atoms in nucleotides t

Re: [ccp4bb] Modified nucleotides

2022-07-18 Thread Garib Murshadov
That is a strange case. Could you please check the monomer library version? Especially, could you please check group name for 4D4, there seems to be a confusion there. Regards Garib > On 18 Jul 2022, at 09:28, Paul Emsley wrote: > > On 18/07/2022 07:59, Cryo EM wrote: >> Hi all, >> >> I am w

Re: [ccp4bb] Modified nucleotides

2022-07-18 Thread Paul Emsley
On 18/07/2022 07:59, Cryo EM wrote: Hi all, I am working on a pdb of RNA where I intend to change the modified nucleotides to their parent unmodified original residues. For example, PSU to U, 1MG to G and so on. I was wondering if there is a better way to do that by either manually editing th

[ccp4bb] wwPDB_Deposition errors

2022-07-18 Thread Anton Hamann
Hello I'm having some trouble uploading the mmCIF files to the wwPDB_deposition from PDB_Extract. The 2 errors are as follow: Critical Data Values: Structure factor file is missing freeR set. PDB format issues: Chain IDs contain more than one character. How can I fix these errors? Thank you for