Re: [ccp4bb]: selenomet (MSE) and Refmac5

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

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Gerard \"DVD\" Kleywegt wrote:

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>
> the atom name is misaligned - the element symbol "SE" should
> be columns 1 and 2 of the atom name, i.e.:
>
> > ATOM    324 SE   MSE X  41      28.681  35.384  34.700  1.00 20.00  34
>
> and *not*:
>
> > ATOM    324  SE  MSE X  41      28.681  35.384  34.700  1.00 20.00  34
>
> i assume refmac derives the element from the atom name
> and then (correctly) interprets " SE " as sulfur
> (selenium is "SE  ")
>
> --dvd
>

There are 2 ways. Either you give atom name shifted one position to the
left or you give element name at the
element comun. Example:

Element name
ATOM   1417  CA   CA  B  90      -9.923  28.660 -12.598  1.00
44.59          CA



Garib

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Garib N. Murshudov, Chemistry Department, University of York, U.K.
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