[phenixbb] Sulfate at 3-fold axis

Pavel Afonine pafonine at lbl.gov
Mon Jun 23 13:45:54 PDT 2014


Hi Tongqing,

can I see the file?

Thanks,
Pavel

On 6/23/14, 1:40 PM, Zhou, Tongqing (NIH/VRC) [E] wrote:
>
> Dear Colleagues,
>
> I am refining a structure and there is a SO4 on the 3-fold axis. What 
> I did was to put atom S and O1 on the 3-fold with occ=0.33, and O2 
> with  occ=1, and no O3 and O4 in the pdb (O3 and O4 will be the 
> symmetry of O2). But when I refine it, Phenix complains close 
> non-bounded distances for both S and O1. Is there a way to refine this 
> sulfate? Thanks!
>
> Best regards,
>
> **
>
> *Tongqing*
>
> **
>
> *Tongqing Zhou, Ph.D.*
>
> Staff Scientist
>
> Structural Biology Section
>
> Vaccine Research Center, NIAID/NIH
>
> Building 40, Room 4609B
>
> 40 Convent Drive, MSC3027
>
> Bethesda, MD 20892
>
> (301) 594-8710 (Tel)
>
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>
> (301) 480-2658 (Fax)
>
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