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Dear CCP4ers,
we have a crystal structure at 2.4 A with a Cd2+ tetrahedrally
coordinated by four cysteine sulphur atoms. Irrespective of whether we
name the cadmium residue "CD " or "CD1" (and atom names "CD " or "CD1
"), REFMAC5.2 recognizes the ion as neutral cadmium atom (judged by the
total number of electrons) and reports, accordingly, too long Cd-S
dictionary distances of ~2.6 A. We expect a distance close to a Fe-S
distance of ~2.3 A. The refined structure has Cd-S distances of 2.6 A as
dictated by the dictionary . How can I convince REFMAC5.2 to use the
Cd2+ ion instead of the Cd atom (similar problem with Cl- instead of
Cl). I must admit, that after years of using REFMAC, I still don't
understand the dictionary :-(
Any help is welcome!
Best regards,
Dirk.
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Dirk Kostrewa
Paul Scherrer Institut
Biomolecular Research, OFLC/110
CH-5232 Villigen PSI, Switzerland
Phone: +41-56-310-4722
Fax: +41-56-310-5288
E-mail: [EMAIL PROTECTED]
http://sb.web.psi.ch
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