If you will put element names in correct positions then refmac may have a chance to find it. Here is corrected positions:
ATOM 1893 O HOH A 258 -8.934 52.268 49.467 0.00 66.53 O ATOM 1894 ZN ZN B 1 -10.456 38.580 26.267 1.00 57.36 ZN+2 ATOM 1895 O HOH C 1 -5.932 42.917 25.589 1.00 24.02 O In your case all element names are moved towards left and B value of ZN is in incorrect position also. ATOM 1893 O UNK A 258 -8.934 52.268 49.467 0.00 66.53 O ATOM 1894 ZN+2 ZN B 1 -10.456 38.580 26.267 1.00 57.36 ZN+2 ATOM 1895 O HOH C 1 -5.932 42.917 25.589 1.00 24.02 O Regards Garib On 4 Oct 2011, at 15:31, Eleanor Dodson wrote: > Can anyone advise me how to get the Zn+2 formfactor from atomsf.lib > > The input coordinate is given atom type ZN+2 but the formfactor is that for > Zn: > I changed the atom name to Zn+2 but that made no difference... > > ATOM 1893 O UNK A 258 -8.934 52.268 49.467 0.00 66.53 O > ATOM 1894 ZN+2 ZN B 1 -10.456 38.580 26.267 1.00 57.36 ZN+2 > ATOM 1895 O HOH C 1 -5.932 42.917 25.589 1.00 24.02 O > > refmac log says: > > loop_ > _atom_type_symbol > _atom_type_scat_Cromer_Mann_a1 > _atom_type_scat_Cromer_Mann_b1 > _atom_type_scat_Cromer_Mann_a2 > _atom_type_scat_Cromer_Mann_b2 > _atom_type_scat_Cromer_Mann_a3 > _atom_type_scat_Cromer_Mann_b3 > _atom_type_scat_Cromer_Mann_a4 > _atom_type_scat_Cromer_Mann_b4 > _atom_type_scat_Cromer_Mann_c > > > N 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 > -11.5290 > C 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 > 0.2156 > O 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 > 0.2508 > SE 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163 > 2.8409 > S 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 > 0.8669 > ZN 14.0743 3.2655 7.0318 0.2333 5.1625 10.3163 2.4100 58.7097 > 1.3041 > > > Eleanor Garib N Murshudov Structural Studies Division MRC Laboratory of Molecular Biology Hills Road Cambridge CB2 0QH UK Email: ga...@mrc-lmb.cam.ac.uk Web http://www.mrc-lmb.cam.ac.uk
