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. 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/
