Dear All, there is one line in the TRUNCATE output that makes me question my sanity.
Under the Wilson plot the log states: Least squares straight line gives: B = 12.743 SCALE = 22.25070 where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2) This is somewhat counterintuitive, because in order to get the attenuated reflections fobs**2 *UP* to the unattenuated fabs**2 I would assume that I have to multiply with the inverse of the B-factor attenuation, EXP(B*2*SINTH**2/L**2) If I look at the plot, then plot is indeed from a graph ln[(fobs**2)/fabs**2] = ln(k)-2B(sintol**2) thus ln(fobs**2)=ln(fabs**2)+ln(k)-2B(sintol**2) = fobs**2 =k*(fabs**2)*exp(-2B(sintol**2)) which essentially is the opposite of what truncate says, I thus wonder if the inverse expression for bringing relative to absolute intensities, i.e., scaling back should be in truncate terms F(absolute)**2 = SCALE*F(observed)**2*EXP(B*2*SINTH**2/L**2) I know this is for sure the right way to bring fobses back up to unitary Us and normalized Es. What am I missing here? Thx, br -------------------------------------------- Bernhard Rupp www.ruppweb.org --------------------------------------------
