[phenixbb] Fw:Re: on B-factor refine of the phenix.real_space_refine

Smith Liu smith_liu123 at 163.com
Thu May 21 19:18:19 PDT 2015

Dear Pavel,
It looks work. But for the refined PDB, it seems it was in read-only format, which I cannot copy. For the all states PDB, it contains the input pdb for the phenix.real_space_refine and the real spaced refined PDB, am I right?

-------- Forwarding messages --------
From: "Pavel Afonine" <pafonine at lbl.gov>
Date: 2015-05-21 14:44:30
To: "Smith Liu" <smith_liu123 at 163.com>,phenixbb at phenix-online.org
Subject: Re: [phenixbb] on B-factor refine of the phenix.real_space_refine

I have a EM map (.mrc), with fitting and based on a crystal structure I got the fitted PDB file. I convert the mrc map to the CCP4 map,

no need to convert .mrc into .ccp4 (isn't it the same thing?). Anyways, phenix.real_space_refine can use both.

and I run phenix.real_space_refine model.pdb map.mtz run=adp, with phenix-dev-2034, in order to get my own b-factors for my fitted PDB based on my EM map. However after the above phenix.real_space_refine, I checked the refined PDB, and I find phenix.real_space_refine neither change the coordinates, nor change the b-factors for each atom.

I need to see the files to be able to comment. If you share the files (off list and not sending directly via email but using things like Dropbox instead) then I will be happy to have a look.

 Thus will you please introduce to me how can I get my own b-factors for my fitted PDB in order to deposit my map and fitte pdb to the EM database?

phenix.real_space_refine model.pdb map.mtz run=adp

should just do what you want. If it didn't - see above (I need to see the files).

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