Hi all crystallographers,
Can we use three Twin law operators at once for refinement? I know we Can not in Phenix refine. Are there any other options?
Thread2: Or is it possible if we use only one twin operator instead of all twin laws of a specific space group (eg., P 32)?
Hi Amit,
I am using Refmac in the CCP4 package.
I know for sure, it will check all possible twinning laws, and apply them all if detected.
Good luck!!!
George.
Hi George,
I have just applied the all twin law by using Refmac in the CCP4 package, and further refinement I am performing in the Phenix. Thank you for resolving the query!
Best,
Amit
Dear Amit Kumar ,
just a short message to second George Minasov 's suggestion: REFMAC does a beautiful work identifying the best twin operator among the possible ones.
I was refining a 2.22 A twinned structure with PHENIX using the most common twin operator in P 4 (1,3) 2(1) 2/ P 2(1) 2(1) 2(1), ie, "k, h, -l" (also the one suggested from twin analysis). Decided then to have a go with REFMAC and the program output "-k, -h, -l" and the most suited twin operator. Used this new operator in PHENIX and voilá, much better R/Rfree, better e.d. features, best MolProbity statistics, etc.
Best regards,
Jose
Dear Jose A. Brito ,
Thank you for your suggestions.
My twinned structure has three twin operators as suggested by Phenix in P32. But we can apply only one operator in Phenix. REFMAC does a good job with twin refining with all operators. Later, when the twin-operated files were further processed in Phenix it gives me Good results i.e., better R/Rfree, etc.
Best,
Amit
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