It should be straightforward to work out what you need to do to the Phenix output to make it acceptable to TLSANL. All I need is the piece of Phenix documentation that defines the TLS tensors that you are using.
Cheers -- Ian On Thu, Oct 21, 2010 at 3:55 PM, Bryan Lepore <bryanlep...@gmail.com> wrote: >> documentation > > then i conclude the TLS protocol in refmac is markedly different from > phenix (i know this is not strictly a ccp4 question). cf. : > > refmac: > TLS > RANGE 'A 245.' 'A 252.' ALL > ORIGIN 14.019 -10.476 -35.068 > T 0.4974 0.0372 0.3453 0.0674 0.2984 0.0431 > L 21.5463 29.5753 20.7545 39.3304 9.2958 -11.5975 > S 0.6432 1.0787 -0.1449 1.2672 2.1065 1.5489 -1.1854 -0.0349 > center of reaction : 18.652 -5.646 -40.945 from orth. axes > libration perpendicular to TLS plane : 13.256 deg^2 > > phenix: > TLS > RANGE 'A 245.' 'A 252.' ALL > ORIGIN 14.019 -10.476 -35.068 > T 0.2961 0.2533 0.2969 -0.0097 0.0111 0.0205 > L 0.0006 0.0005 0.0006 0.0006 -0.0002 -0.0001 > S 0.0058 -0.0026 -0.0027 0.0035 -0.0017 0.0011 -0.0052 0.0027 > center of reaction : -606.636-734.593 -54.324 from orth. axes > libration perpendicular to TLS plane : 0.001 deg^2 > > .... (trying to keep this a refmac/tlsanl question) and the results > are equivalent - because of factors perhaps in symmetrization of S, > because there are no unique choices of these things. if so, only the > refmac axes faciliate an intuitive comparison. > > regards, > > -bryan > > p.s: link to original thread phenix board : > > http://www.phenix-online.org/pipermail/phenixbb/2010-October/004724.html >
