[phenixbb] Jumping Rfree upon bulk solvent modeling

Weinert Tobias (PSI) tobias.weinert at psi.ch
Tue Jan 8 03:00:07 PST 2019

Dear PHENIXBB community,

i have come across a strange behavior in Phenix:

  *   I copied Rfree-flags from a dataset with very slightly different unit cell

  *   Refined the previously refined model against the new data

  *   Rfactors in first round were good

  *   Second round in refinement Rfree was up by 10 % just from the start during bulk solvent modeling and scaling

  *   In another round Rfree was high in the beginning, and then dropped by those 10 % during bulk solvent modelling and scaling.

  *   In yet another round Rfree started 10% lower than the previous round during bulk solvent modeling in the first cycle and then it jumps up again in the second cycle.

What could be wrong?

Many thanks and kind regards,

Tobias Weinert

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