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*To*: "Nazzareno Dimasi, Ph. D." <dimasi@carb.nist.gov>*Subject*: Re: [ccp4bb]: r_free problem*From*: "Fred. Vellieux" <vellieux@ibs.fr>*Date*: Wed, 6 Dec 2000 16:24:39 +0100 (CET)*Cc*: ccp4bb@dl.ac.uk*In-Reply-To*: <3A2E54DD.C97B3C3B@carb.nist.gov>*Sender*: owner-ccp4bb@dl.ac.uk

*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html *** Perhaps you'd better check the number of |Fo|'s used for refinement, the number of atoms to be refined * 3 (for X, Y, Z coordinates), in order to check that you are not overfitting the data, I.E. too few reflections for "classical" refinement in cartesian space. If that is the case, then the only way around is to reduce the number of parameters to be refined, i.e. go for refinement in torsion angle space. If you are "lucky" to have NCS, you can also reduce this number by using NCS constraints during refinement (i.e. refining only one of the "constituents", the others being generated by application of the NCS matrices + vectors. Hope this helps, you did not give many details... Fred. -- s-mail: F.M.D. Vellieux (B.Sc., Ph.D.) Institut de Biologie Structurale J.-P. Ebel CEA CNRS UJF 41 Avenue des Martyrs 38027 Grenoble Cedex 01 France Tel: (+33) (0) 476889605 Fax: (+33) (0) 476885494 e-mail: vellieux@ibs.fr ================================================================================ Don't even think of asking me: "I would Het leven is genieten if I could, but I can't" (L.R., 1998) (to live is to enjoy) ================================================================================Public key: FMDV BEGIN_ELECTRONIC_SIGNATURE M/R-:@ZF:!H)4!":,+WW$O;CZMD.9)UDE'9=GB8HB/]>X><9JL0+B,:..\_@J MP/H/0?*ZM_GS&C'30I,>S1G3UI>T-H;`!!>N'*JT1?[?;#OW[]UR'@YY2X`Z MN)5"J6`$X-<O3Q/),4@]C=2$")KC"37!"Z1L]XW(-8E&KIE9/0[=K]@C3[-# ?79H.\3W6F8,D<4WH4D.]E.>U+FCGZ3L6+P0_(.@T$``` END_ELECTRONIC_SIGNATURE

**References**:**[ccp4bb]: r_free problem***From:*"Nazzareno Dimasi, Ph. D." <dimasi@carb.nist.gov>

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