Hi Ray,
In HKL2000, by default (i.e. - without changing anything manually) for R32/H32,
Denzo/Scalepack leads to a .sca file that has hexagonal unit cell parameters in the
header but has the space group listed as R32. Scalepack2mtz in ccp4 does not like this
mismatch so you have to simply cha
Coming from small molecule crystallography where this problem simply
doesn't exit, I found it very difficult to understand all the fuss!
The small molecule crystallographers specify the symmetry operations
rather than the space group so there is nothing special about using
different settings. If a
As far as I know all the programs we use will handle the non-primitive
hexagonal setting of rhombohedral space groups (ie a=b != c, alpha=beta=90,
gamma =120), often denoted "H3" or "H32" (aka R3:H in cctbx). Many of them will
probably handle the primitive rhombohedral setting (a=b=c, alpha=be
If you cant import a file with symmetry labelled R32 but with a=b and
alpha=beta = 90, and gamma = 120 then something is wrong - the symmetry
checking looks at both name and cell.. or at least it used to..
The output mtz would have symmetry name changed to H32, but that is just
a name - in ea
Hi, I have read all of the past messages about the confusion of H32 and R32 and
I want to get the correct indexing sp that I can import the .sca file into
CCP4..
I use DENZO and SCALEPACK in HKL2000. If you read the manual then it states
that
space group R32 should only be autoindexed by DENZO
