Why are you running shelxc/d/e from ccp4? If you run them directly from a short script or using the hkl2map GUI from Thomas Schneider, there is no problem reading such a .sca file correctly (I have just checked it with another structure in the same space group). Since there is some confusion about whether to call the space group R32 or H32, shelxc simply checks the cell dimensions to see which setting it really is.
George Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-22582 On Wed, 1 Jul 2009, Jerry McCully wrote: > > Dear All: > > I think this is an old topic. But I could not find the previous > discussion about it. > > Therefore, I am asking for your help again here. > > My data were processed as primitive rhombohedral R32 using HKL2000. > If I am not wrong, each (h, k, l ) in the .sca file was indexed in the H > settings, revealed by the .x file of each images. > > The cell dimensions given in the head of .sca file were a little > interesting: > 1 > -985 > 60.01 60.01 120.34 90 90 120 r32 > > I read the HKL2000 manual. It is indeed the R32 space group given in H > settings(space group number 155). > > However, when I imported .sca file into ccp4, here came a failure: error > in space group or cell dimensions. > > Then I checked the symop.ilb file in ccp4-6.0.2. The primitive > rhombohedral in H setting was defined as H32 with 18 symmetric points. > > I can let the "scalepack2MTZ" work just by typing the space group as > "H32". > > I am not sure whether this is a correct way to import the data because > when I was running ShelxC/D/E in ccp4 directly using data in scalepack > format, the symmetry was not right in the logfile. > > > Can somebody give some guidance here? Thanks a million. > > Jerry McCully > > > > > _________________________________________________________________ > Hotmail® has ever-growing storage! Don’t worry about storage limits. > http://windowslive.com/Tutorial/Hotmail/Storage?ocid=TXT_TAGLM_WL_HM_Tutorial_Storage_062009
