[phenixbb] Sulfate at 3-fold axis

Zhou, Tongqing (NIH/VRC) [E] tzhou at mail.nih.gov
Mon Jun 23 13:40:14 PDT 2014


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)
(301) 793-0794 (Cell)
(301) 480-2658 (Fax)
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