旺旺 wrote: > I calculated the self-rotation function matrix with POLARRFN (named > 1), and also got the molecular replacement solution with phaser, and > used CNS's get_ncs_matrices to acquire the NCS matrix (named 2). > Now what I wanted to do is to compare the results of 1 and 2. Are they > the same or not, or which self-rotation function matrix is the right > one of true NCS. Could you give me some suggestions? > By the way, if I have got one molecule's PDB, and the rotation > function matrix, are there any softwares on acquiring the other > molecule's PDB? Many thanks
POLARRFN will give you ALL symmetry equivalent rotations for your point group. Only one of these will relate your molecule A to B, and its inverse should relate B to A. Both will be listed in the POLARRFN output, plus probably many others depending on your point group.. I do not know the CNS convention now but it certainly used to be different from the CCP4 one. Hwever if you use he GUI cordinarte utilities superpose molecules select superpose by numbered residues then match A to B the log file will give you the ALPHA BETA GAMMA and the polar angles nt e same convention as POLARRFN. Eleanor
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