Hi Just to make sure about this - you do NOT need to reprocess the data (i.e. You don't need to repeat the indexing) you only need to change the space group in the way that Eleanor has indicated.
Harry -- Dr Harry Powell > On 7 Mar 2019, at 21:36, Eleanor Dodson > <0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: > > Yes - I think you do need to assign the space group in the mtz file to be the > same as that in the coordinate file header. I believe that REFMAC will stop > with an error message if there is inconsistency between the two sets of > header information. > > It is easy to change the spacegroup. > In GUI2 there is a task to do this, but this is equivalent to typing on the > command line > mtzutils hklin1 I23.mtz hklout I213.mtz > SYMM I213 > end > > all that does is rewrite the header of the mtz file with the correct symmetry > operators. > > eleanor > > > >> On Thu, 7 Mar 2019 at 21:26, Eze Chivi <ezech...@outlook.com.ar> wrote: >> Dear CCP4bb community: >> >> My data set was indexed assuming the space group "I 2 3" (SG number 197), >> however it is indistinguishable from "I 21 3" (SG number 199). Refinement >> was carried out initially by a colleague in Phenix picking the SG "I 21 3" >> from the two listed SG (this is the correct one judging from refinement >> results). Now, I'm conducting some "polishing" tasks and comparing results >> from Phenix and Refmac. However, 1) I cant't see the option in Refmac to >> choose the "alternative" SG, and 2) Is it need to repeat the indexing in the >> final SG? Does it create some conflict with the refinement task conducted so >> far (i.e. different data flagged for Rfree)? >> Thank you in advance >> >> SG in mtz: I 2 3 >> SG in pdb: I 21 3 (this is the correct SG) >> >> Ezequiel >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 >> > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
