I fell into the same trap this week. Apparently if in the first screen you tick the box Crystal is twinned” the interface resets the input data to FMEAN (or IMEAN if you have asked to use intensitirs) and you don’t need to say TWIN . Semi logical I guess but easy to miss. Eleanor
On Tue, 26 Jan 2021 at 06:42, Parthasarathy Sampathkumar <[email protected]> wrote: > Dear All, > > Please you may ignore my previous email. TWIN refinement in Refmac5 / > CCP4i2 worked well once used "HKLOUT_0-observed_data_asIMEAN.mtz" from > the data-reduction job. I am slowly getting used to the finer-aspects of > CCP4i2. Previously, I used to have both Intensities and Amplitudes in a > single MTZ file :-) > > Thanks, > Partha > > On Mon, Jan 25, 2021 at 9:47 PM Parthasarathy Sampathkumar < > [email protected]> wrote: > >> Dear All, >> >> I have not had much experience in refining structure using data from >> twinned crystals and has started using CCP4i2 very recently only. >> >> Here is a background: >> antigen-Fab crystal structure determined by MR first in P4(3)2(1)2 space >> group with 1-complex molecule in the asymmetric unit (ASU). Later, I >> reprocessed the data in P4(3) performed MR to search for the 2nd molecule >> and refined the structure using Refmac5 without the "twin" keyword. With >> the sequence fully modeled for the two complex molecules in the ASU current >> Rcryst = 27.8%and Rfree = 33.2%. Unit cell = "59.9, 59.9, 404.5, 90.0, >> 90.0, 90.0". >> >> Twin fraction estimates from Britton plot = 0.47 and from H-test = 0.43, >> as reported by AIMLESS. Then, attempted TWIN refinement in Refmac5 / >> CCP4i2 by adding the keyword "twin" in the advanced options. However, >> getting following error in the log-file: >> >> Error==> array size in mtz_refl_read_int >> <B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN--> >> Refmac: Problem with array sizes >> >> Does Refmac5 expects intensities here?!! >> Any help is greatly appreciated. >> >> Best Wishes, >> Partha >> >> >> >> >> > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
