Re: [ccp4bb]: SeMet

[Garib Murshudov <garib@ysbl.york.ac.uk>]

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"David E. Timm" wrote:

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>
> Hello,
>
> I am trying to refine a structure containing selenomethionine.  The MET
> residues are set up as follows in the input pdb file:
>
> ATOM     80  N   MET A  21      24.850  71.566  43.125  1.00 58.39      A
> N
> ATOM     81  CA  MET A  21      25.712  71.362  41.969  1.00 59.48      A
> C
> ATOM     82  C   MET A  21      24.919  71.185  40.673  1.00 57.59      A
> C
> ATOM     83  O   MET A  21      23.863  70.571  40.733  1.00 56.34      A
> O
> ATOM     84  CB  MET A  21      26.559  70.095  42.036  1.00 59.25      A
> C
> ATOM     85  CG  MET A  21      27.635  70.081  43.079  1.00 59.63      A
> C
> ATOM     86 SE   MET A  21      28.604  71.547  43.261  1.00 54.05      A
> S
> ATOM     87  CE2 MET A  21      29.827  71.529  41.981  1.00 60.88      A
> C
>

In this case element name (last comumn) defines what scattering factor should
be used.

Why you have CE2 not CE. It might be another problem. Protin dictionary has
CE.

Regards
Garib

>

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Garib N. Murshudov, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 62 87, work:  +44 (1904) 43 25 65
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