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The data is collected to 1.7 A. Is there a way to contrain the As-Ligand bond lengths in another way and use all other As parameters? I know what the distance should be from EXAFS. Thanks for your input
Debbie Quoting Philippe DUMAS <[EMAIL PROTECTED]>:
*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk *** Hello At which resolution did you collect your data ? If it was not terribly high (say, not better than 1 Angstrom), I do not think it would be so much a problem of using As parameters. At most, occupancies and B-factors will be slightly wrong, but I doubt this would prevent you from refining your structure. Probably more problematic (and deterious to the quality of your structure) is the correct recognition of the bound ligands. Philippe Dumas IBMC-CNRS, UPR9002 15, rue René Descartes 67084 Strasbourg cedex tel: +33 (0)3 88 41 70 02 [EMAIL PROTECTED] -----Message d'origine----- De : [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] la part de [EMAIL PROTECTED] Envoyé : jeudi 14 septembre 2006 21:07 À : [email protected] Objet : [ccp4bb]: *** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.ccp4.ac.uk *** I have an As(III) ion in my structure. I am using refmac for refinement, As(III) is not in the atomsf library. Does anyone know how to modify the existing file for As(0) file and add it to the library? Thanks Debbie -- No virus found in this incoming message. Checked by AVG Free Edition. Version: 7.1.405 / Virus Database: 268.12.3/445 - Release Date: 11/09/2006 -- No virus found in this outgoing message. Checked by AVG Free Edition. Version: 7.1.405 / Virus Database: 268.12.3/445 - Release Date: 11/09/2006
