Dear Charles, I am recently dealing with a problem of ensemble average of multidomain protein against RDC data and PRE data as well.
We wanted to find an ensemble that best fit to the RDC and PRE data, as no single conformation was found satisfying the experimental data. I gave tries with the script included in Xplor eginput/sardc folder although the results were not good. For ensemble size from 2 to 4, I did not see big differences between the conformations. We would expect generally two distinct conformations, one is close, the other is more open. Although the results gave only closed conformation, which resembles the input structure. I am not sure if the script fits my case. In the meantime, I realized that my case is similar to the work published in L. Deshmukh, C.D. Schwieters, A. Grishaev, R. Ghirlando, J.L. Baber, and G.M. Clore, ``Structure and Dynamics of Full-Length HIV-1 Capsid Protein in Solution,'' J. Am. Chem. Soc. 135, 16133¡V16147 (2013). I am wondering would you have the script in hand. If yes, could you kindly send me the script? Thank you very much. Best Regards, Qi
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