Re: [ccp4bb] scalepack2mtz for trigonal crystal
No need to reindex - just change the space group name at the top of the sca file to H3 The program should do that itself but apparently it doesnt! Eleanor On 10/28/2011 09:50 AM, Masaki UNNO wrote: Dear colleagues We obtained the trigonal crystals (s.g. R3 or R32). We processed X-ray intensity data using HKL2000, which chose the hexagonal axes (a=b; alpha=beta=90, gamma=120). Then we tried converting the data to mtz using scalepack2mtz, but received an error message. LW: severe warning - specified symmetry not consistent with cell dimensions! SCALEPACK2MTZ: Error in space group or cell dimensions. So we could not convert the data. My questions are Does scalepack2mtz accept only rhombohedral axes for the trigonal crystal system? Why is it(if yes)? Do we have to reindex the intensity data? Best regards ~ Masaki UNNO, Ph.D. Frotier Research Center for Applied Atomic Sciences, Ibaraki University Ibaraki Quantum Beam Research Center 162-1 Shirakata, Tokai, Naka, Ibaraki 319-1106, Japan Tel: 029-352-3239, Fax: 029-287-7872 E-mail: unn...@mx.ibaraki.ac.jp HP: http://www.fas.ibaraki.ac.jp/?page_id=961 ~
Re: [ccp4bb] scalepack2mtz for trigonal crystal
Thank you very much everyone who advised me. I could successfully make a mtz file by specifying the space group as H3 (or H32). Thank you. Masaki UNNO -Original Message- From: Eleanor Dodson [mailto:c...@ysbl.york.ac.uk] Sent: Monday, October 31, 2011 1:51 AM To: Masaki UNNO Cc: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] scalepack2mtz for trigonal crystal No need to reindex - just change the space group name at the top of the sca file to H3 The program should do that itself but apparently it doesnt! Eleanor On 10/28/2011 09:50 AM, Masaki UNNO wrote: Dear colleagues We obtained the trigonal crystals (s.g. R3 or R32). We processed X-ray intensity data using HKL2000, which chose the hexagonal axes (a=b; alpha=beta=90, gamma=120). Then we tried converting the data to mtz using scalepack2mtz, but received an error message. LW: severe warning - specified symmetry not consistent with cell dimensions! SCALEPACK2MTZ: Error in space group or cell dimensions. So we could not convert the data. My questions are Does scalepack2mtz accept only rhombohedral axes for the trigonal crystal system? Why is it(if yes)? Do we have to reindex the intensity data? Best regards ~ Masaki UNNO, Ph.D. Frotier Research Center for Applied Atomic Sciences, Ibaraki University Ibaraki Quantum Beam Research Center 162-1 Shirakata, Tokai, Naka, Ibaraki 319-1106, Japan Tel: 029-352-3239, Fax: 029-287-7872 E-mail: unn...@mx.ibaraki.ac.jp HP: http://www.fas.ibaraki.ac.jp/?page_id=961 ~
[ccp4bb] Convert Bruker X8 sfrm to Mosflm format
Dear all, I know somebody had asked such question before, can anyone of you can remind me the way of converting Bruker in-house data (*.sfrm) to the format readable by MOSFLM in CCP4i by using the GUI version of FrmUltility.exe? When I input the sfrm, and choose the tab MSOFLM, i did not change any setting, and it asked for P4P or SPIN, then I choose LINEAR. Also for the tab _IX, I also select LINEAR. Finally I pressed Unwarp, Flip Convert button to convert it, the following message come: FATAL dimensions of correction frame(s)different than data frame Spatial table is 0x0, while data frame is 1024x1024 Please kindly advise, many thanks stephen -- Dr. Stephen Sin-Yin Chui (徐先賢) Assistant Professor, Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China. Tel: 22415814 (Office), 22415818 (X-ray Diffraction Laboratory)
