Hi Shunsuke, at first glance, I don't see anything to worry about. It was a mistake to print this information at all: R-work = ..., R-free = ... (no bulk solvent and anisotropic scale) and I will probably remove it in one of the next versions. Your start values really are: Start R-work = 0.2665, R-free = 0.3195 and the final ones: Final R-work = 0.2578, R-free = 0.3126. Thanking some more... Actually, I don't understand why this is the case: Start R-work = 0.3762, R-free = 0.4043 (no bulk solvent and anisotropic scale) Final R-work = 0.5019, R-free = 0.5204 (no bulk solvent and anisotropic scale) - it is weird. If you send me (to my email address, not to the whole bb) the data and model then I will be able to provide some more diagnostics. Are you using a recent version of PHENIX ? Is it not a result of running TLS refinement first and then running a refinement without TLS - that would explain this, actually, since the ANISOU all will be converted to isotropic equivalents. Pavel. On 5/6/10 8:00 PM, Shunsuke Tagami wrote:
Dear phenixbb
I am refining a low resolution data (4.1 A). I first refined my data with CNS, then I am trying TLS refinement with Phenix. Although R-factors with bulk solvent and anisotropic scale are reducing, R-factor without them are increasing much.
Start R-work = 0.3762, R-free = 0.4043 (no bulk solvent and anisotropic scale) Final R-work = 0.5019, R-free = 0.5204 (no bulk solvent and anisotropic scale)
Start R-work = 0.2665, R-free = 0.3195 Final R-work = 0.2578, R-free = 0.3126
Why are R-factors with no bulk solvent and anisotropic scale increasing so much?
Thanks,
Shunsuke
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