Most CCP4 programs use the hexagonal setting - I guess that is the problem Can you swap to that setting? Eleanor
One reindexing system is k-l,-h+l,h+k+l Hexagonal cell: 158.8 158.7 97.9 89.8 90.2 120.0 Eleanor 劉家欣(OZ) wrote: > Dear all: > A diffraction dataset was indexed as R3 space group with a = b = c, a > = b = g. When the .sca file transformed to.mtz file by scalepack2mtz > module of CCP4 5.0.2(Interface 1.3.20), a error message was showed in > log file. "Error in spacegroup or cell dimensions. "I have no idea > about where wrong is. > Anyone have the same experiences? Any suggesions would be high > appreciated. > Thank a lot, > jaishin > Cell from CELL keyword > 97.16 97.25 97.40 109.33 109.28 109.40 > > Spacegroup information obtained from library file: > Logical Name: SYMINFO Filename: /usr/local/lib/solve/syminfo.lib > LWSYMM: severe warning - specified symmetry not consistent with cell > dimensions! > Spacegroup H 3 > Cell dimensions 97.157997 97.254997 97.396004 109.327003 109.278000 > 109.403999 > SCALEPACK2MTZ: Error in spacegroup or cell dimensions. > Times: User: 0.4s System: 0.0s Elapsed: 0:01 > </pre> > </html> > *************************************************************************** > * Information from CCP4Interface script > *************************************************************************** > The program run with command: scalepack2mtz has failed with error message > SCALEPACK2MTZ: Error in spacegroup or cell dimensions. > *************************************************************************** > > #CCP4I TERMINATION STATUS 0 " SCALEPACK2MTZ: Error in spacegroup or > cell dimensions."
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