[ccp4bb] Error in ccp4lib?
I am reading an external file, which contains phases and ABCDs in the space group P43212. My file has an asymmetric unit with k= h. Since CCP4 uses a different asymmetric unit with h=k, this requires phase and ABCD coefficients transformation. The transformation seems to be correct for reflections with initial h not equal to zero, but gives wrong result for 0 k l reflections. Zbyszek Otwinowski Zbyszek Otwinowski UT Southwestern Medical Center 5323 Harry Hines Blvd., Dallas, TX 75390-8816 (214) 645 6385 (phone) (214) 645 6353 (fax) zbys...@work.swmed.edu
Re: [ccp4bb] Error in ccp4lib?
You don't say how you are doing the transformation? I would simply input the file to cad cad hklin1 thisfile.mtz hklout newfile.mtz labi file 1 allin end I think (and hope) that the data and phases will be converted correctly to the CCP4 asymmetric unit. Eleanor On 25 Mar 2014, at 09:16, Zbyszek Otwinowski wrote: I am reading an external file, which contains phases and ABCDs in the space group P43212. My file has an asymmetric unit with k= h. Since CCP4 uses a different asymmetric unit with h=k, this requires phase and ABCD coefficients transformation. The transformation seems to be correct for reflections with initial h not equal to zero, but gives wrong result for 0 k l reflections. Zbyszek Otwinowski Zbyszek Otwinowski UT Southwestern Medical Center 5323 Harry Hines Blvd., Dallas, TX 75390-8816 (214) 645 6385 (phone) (214) 645 6353 (fax) zbys...@work.swmed.edu
Re: [ccp4bb] Error in ccp4lib?
Centrosymmetric reflections typically have C=0 and D=0, although non-zero values should not matter, as they do not modify phase probabilities for centrosymmetric reflections. Somehow, entering non-zero values for C and D for centrosymmetric reflection creates strange results during transformation of phase. Definitively a bug in ccp4lib, however only triggered by non-standard input. In practice, probably does not matter much. On 03/24/2014 06:11 PM, Eleanor Dodson wrote: You don't say how you are doing the transformation? I would simply input the file to cad cad hklin1 thisfile.mtz hklout newfile.mtz labi file 1 allin end I think (and hope) that the data and phases will be converted correctly to the CCP4 asymmetric unit. Eleanor On 25 Mar 2014, at 09:16, Zbyszek Otwinowski wrote: I am reading an external file, which contains phases and ABCDs in the space group P43212. My file has an asymmetric unit with k= h. Since CCP4 uses a different asymmetric unit with h=k, this requires phase and ABCD coefficients transformation. The transformation seems to be correct for reflections with initial h not equal to zero, but gives wrong result for 0 k l reflections. Zbyszek Otwinowski Zbyszek Otwinowski UT Southwestern Medical Center 5323 Harry Hines Blvd., Dallas, TX 75390-8816 (214) 645 6385 (phone) (214) 645 6353 (fax) zbys...@work.swmed.edu -- Zbyszek Otwinowski UT Southwestern Medical Center 5323 Harry Hines Blvd., Dallas, TX 75390-8816 (214) 645 6385 (phone) (214) 645 6353 (fax) zbys...@work.swmed.edu
