Re: [phenixbb] [EXTERNAL] Re: Phenix Real_Space_Refine and Torsion NCS restraints

Sorry, I guess I didn't realize the reference restraints are by torsion angles. I guess that would be the same as torsion angle restraint. Ed

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"Edward Berry" 08/04/20 2:00 PM >>> I guess the problem is that the model has to be somewhat flexible, so tying them all to the same reference wouldn't work unless the restraints are very loose.

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Oleg Sobolev 08/04/20 1:47 PM >>> Hi Mark, You can try to achieve similar results using reference_model machinery. If you assign the same reference model to your NCS copies (it could be

You might try coordinate ncs, breaking it up into several individual ncs_groups. If you don't know where the flexion is occurring, make a large number of small groups along the chain - maybe 5 or ten residues ar a time. After refining with this, superimpose using each group in turn, and see what other groups are simultaneously superimposed well. All those have the same operator, so can be combined into a single group. the same model you are refining) it will generate the same torsion angle restraints for NCS copies effectively mimicking torsion NCS. Best regards, Oleg Sobolev. On Sun, Aug 2, 2020 at 10:33 AM Mark A. White wrote: Hello, Are there plans to include Torsion Angle NCS restraints in the Phenix.Real_Space_Refine module? At low resolution (~ 3-4Å) I would like to include NCS restraints, but my molecule is flexible and the strict NCS constraints used in the Real_Space_Refine module are not appropriate. I am currently using phenix-1.18.2-3874. Best regards, Mark _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb Unsubscribe: [email protected]