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Dear Masaichi Warizaya, whenever I get a trigonal space group, my alarm bell rings: watch out for twinning! In your case, it could well be that the apparent space group P3(1)12/P(3)12 could be indeed P3 with perfect merohedral twinning and a 2-fold twin axis along a*+b*. Please, check your data for perfect twinning on Todd Yeates's Twin Server (for instance). Best regards, Dirk. [EMAIL PROTECTED] wrote: >*** For details on how to be removed from this list visit the *** >*** CCP4 home page http://www.ccp4.ac.uk *** > > >Dear all, > >Sorry for non ccp4-related question. > >I am trying to solve structure of an inhibitor-enzyme complex at 2.6A >resolution. >The enzyme complex bound to other ligand has been determined previously at >2.4A resolution >and has space group C2. >Our complex crystallized with similar condition to "C2 form" >but have a defferent space group by process using d*trek which indicates >P3(1)12 or P3(2)12. >(Rmerge=7.1(35.2)%, Completeness=97.6(96.6)%, parenthness is last shell >[2.71-2.60] ) >In P3(2)12, the structure was successfully deterimined by MR using C2 form as >a search model. >There is one molecule in the asymmetric unit which makes dimer structure >related with crystallographic 2-fold axis. > >After one cycle refinement using simulated annealing, positinal minimization >and B individual in CNS, >R and Rfree value dropped down only 36.0% and 41.5% respectively. >Twin is not deteced from cumulative intensity distribution and 2nd moment of >intensity of >TRUNCATE(ccp4). > >Does anyone have the same experience and please any comments about this! > >Regards, > >Masaichi Warizaya >Astallas Pharma Inc. >mailto: [EMAIL PROTECTED] > > > > -- **************************************** 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 ****************************************
