On Mon, Jul 6, 2020 at 10:33 PM Petr Kolenko <petr.kole...@fjfi.cvut.cz> wrote:
> Dear Eleanor, > The unit cell parameters are 117.385 155.506 155.611 90.00 90.00 > 90.00, as you expected. The twin law was recognized using phenix.xtriage. > If I refine the structure using phenix.refine with no twin law and the > Rwork/free values were 28/33. With the twin law "-h,l,k" the R values are > 22/28. Moreover, many weird features of the electron density map > disappeared. But I used phenix.refine only as a proof, because I refined > the structure using REFMAC5 from the beginning and I do not want to change > the refinement program during the structure refinement. > you break my heart .... :-) > Thank you for your response, > Petr > > ________________________________________ > From: Eleanor Dodson <eleanor.dod...@york.ac.uk> > Sent: Tuesday, July 7, 2020 7:08:44 AM > To: Petr Kolenko > Cc: CCP4BB@jiscmail.ac.uk > Subject: Re: [ccp4bb] Twin law definition in REFMAC5 > > Is that twin law possible? Presumably the cell lengths for b and c are > close but you are swapping a 2fold axis along c for a 21 axis along b? > Eleanor > > On Tue, 7 Jul 2020 at 05:36, Petr Kolenko <petr.kole...@fjfi.cvut.cz > <mailto:petr.kole...@fjfi.cvut.cz>> wrote: > Dear colleagues, > I have a crystal with space group P21212 and merohedral twinning according > to "-h, l, k" twin law. If I click "twin" in the interface, REFMAC5 > recognizes a different twin law and does not refine the structure properly. > Is there a way to tell REFMAC5 the proper twin law? I tried to find the > information in the documentation, but I failed. This is an older project > running under i, not i2. > Best regards, > Petr > > ######################################################################## > > 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< > http://www.jiscmail.ac.uk/CCP4BB>, a mailing list hosted by > www.jiscmail.ac.uk<http://www.jiscmail.ac.uk>, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ > > ######################################################################## > > 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/ > -- ------------------------------------------------------------------------ P.H. Zwart Staff Scientist Molecular Biophysics and Integrated Bioimaging & Center for Advanced Mathematics for Energy Research Applications Lawrence Berkeley National Laboratories 1 Cyclotron Road, Berkeley, CA-94703, USA Cell: 510 289 9246 PHENIX: http://www.phenix-online.org CAMERA: http://camera.lbl.gov/ ------------------------------------------------------------------------- ######################################################################## 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/
