18 May
2010
18 May
'10
3:52 a.m.
Dear Phil, on a further thought about your "Longer version":
Default behavior yields: Final: r_work = 0.1898 r_free = 0.2479 bonds = 0.007 angles = 1.114 (...) Truncate=yes data yields: Final: r_work = 0.1932 r_free = 0.2473 bonds = 0.007 angles = 1.113
these Rfree-factor results above seem "identical" to me (we can compare them since they were the same for both refinements). Indeed, 0.006% difference - well, this is close to FFT vs direct summation impact -:) Also, see one of my previous posts about possible deviations in R-factors within similar refinement runs. The context was somewhat different but the basic idea stands. Pavel.