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 <[log in to unmask]>
Sent: Tuesday, July 7, 2020 7:08:44 AM
To: Petr Kolenko
Cc: [log in to unmask]
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 <[log in to unmask]<mailto:[log in to unmask]>> 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
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