Hi Jens, I do get the same results when running
sfall xyzin a.pdb hklout a.mtz mapout a.map <<EOF MODE SFCAL XYZIN ATMMAP RESO 100 2 SFSG P1 SYMM P21 NOSC END ie. enforcing P1 for the structure-factor calculation. The density map (on MAPOUT) is on top of the atoms as expected. Unfortunately, the output MTZ file then has a hemisphere of data (P1) ... which is probably not what you want. If I remove the SFSG P1 card (ie let SFALL decide on the SG for SF-calculation itself): the ATMMAP generated for a.pdb is just wrong - it is missing density for the 35.753 7.581 -12.182 1.00 5.91 atom. As Kay says: maybe an issue with atom sorting ... or in the PDB reading via MMDB? It would be interesting to see if this issue is only for SFSG P21 or also for other non-P1 cases, eg. P212121. Cheers Clemens -- *************************************************************** * Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com * * Global Phasing Ltd. * Sheraton House, Castle Park * Cambridge CB3 0AX, UK *-------------------------------------------------------------- * BUSTER Development Group (http://www.globalphasing.com) ***************************************************************
