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Jaishin, the logfile you show has H3 which is hexagonal setting (for which a = b >< c, alpha=beta=90, gamma=120). but your cell dimensions are of rhombohedral setting R3). so see what notation (H3 or R3) the .sca file has. if you hadn't made any changes in the notation, you probably ended up with H3 in the mtz file after the conversion. i guess it's a matter of notation in your case !!! that's my two rupees there !! and my additional two rupees ....... as i look at the cell dimensions, i was wondering if you've tried cubic !! hope this helps. good luck . -sudharsan. sudharsan sridharan (almost have a Ph.D) dept. of biochemistry/biophysics texas a&m university college station TX 77843. > > -------------- Original message from ¼B(r)aªY(OZ) <[EMAIL PROTECTED]>: > -------------- > > > 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." -- Sudharsan Sridharan Ph: 91-98402-87083 (mobile), 91-44-23770979 (home) E-mail: [EMAIL PROTECTED], [EMAIL PROTECTED], [EMAIL PROTECTED]
