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

[Pavel Afonine]

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
>
> --
>
> Lu Zuokun, Ph.D. Candidate
> College of Life Science, Nankai University
>
> 在 2015-07-16 14:21:24，"Pavel Afonine" <pafonine at lbl.gov> 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
>>
>>
>>     --
>>
>>     Lu Zuokun, Ph.D. Candidate
>>     College of Life Science, Nankai University
>>
>>
>>
>>
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>
>

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