Re: [phenixbb] pdb LINK record lost after phenix refine in GUI

Hi Lu, seeing the link in graphics and actually having bond defined in refinement are two different things. Refinement uses standard restraints and those you define on top of that. Visualization tools use standard bonding patterns to show you the bonds (and sometimes also use distance based connectivity, such as Pymol). Visualization tools are unlikely to guess anything on top of that. So if you want to have specific bond in refinement, then tell refinement program to add it (and checking .geo file is not a bad idea to verify that it was actually added). Seeing that bond on graphics is a different story and it is outside the scope of Phenix refinement. Check documentation of visualization program you use to learn what's required to see what you want to see. Pavel On 7/16/15 00:54, luzuok wrote:

Dear Pavel and Nigel,

I can see:

bond pdb=" OG SER A 265 " pdb=" C23 AIX A 700 " ideal model delta sigma weight residual 1.330 1.339 -0.009 2.00e-01 2.50e+01 2.16e-03

I think this bond is what I want.

If I want to _see_ this bond in graphical tool, like coot or pymol, Do I have to add a link record in PDB?

You are right Nigel, I made a mistake of python and Phenix version.

Best withes! Lu

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Lu Zuokun, Ph.D. Candidate College of Life Science, Nankai University

在 2015-07-16 14:21:24，"Pavel Afonine" 写道：

All connectivity information is in .geo file: check it to see if the bind in question is present there. phenix.refine does not read/write LINK records given that all info is in .geo file, and input (custom) linking is specified via custom bonds using atom selection syntax (or clicking in the GUI).

Pavel

On 7/15/15 18:04, luzuok wrote:

...

Dear all, Although Custom geometry restrains was added (see log). After phenix refine, the link record was lost and there seem no bond between this two atoms (1.44 angstrom). Do you think this is a real bond? How to maintain this record? Any comment is appreciated! Best regards!

Data resolution: 2.4 Phenix version:v2.7

phenix refine log: ======================== Summary of geometry restraints =======================

Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A 482 " - pdb=" SG CYS A 484 " distance=2.04 Custom bonds: bond: atom 1: "ATOM 1205 OG SER A 265 .*. O " atom 2: "HETATM 3413 C23 AIX A 700 .*. C " symmetry operation: x,y,z distance_model: 1.339 distance_ideal: 1.330 ideal - model: -0.009 slack: 0.000 delta_slack: -0.009 sigma: 0.2000 Total number of custom bonds: 1 Time building geometry restraints manager: 0.20 seconds

pdb file LINK record: LINK OG SER A 265 C23 AIX A 700 1555 1555

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Lu Zuokun, Ph.D. Candidate College of Life Science, Nankai University

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