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 < spart...@gmail.com> 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 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/
