[buster-discuss] Exploding R-factors / adjustment of X-ray weight ?

Krey.Thomas at mh-hannover.de Krey.Thomas at mh-hannover.de
Sat Feb 11 10:29:34 CET 2017

Dear all,

I am refining a 2.6A structure with a relatively large hexagonal unit cell (~260x260x200). There is no indication for problems in indexing (e.g., twinning) nor for pseudotranslation and the MR solution with 5 molecules per AU looks relatively clear (TFZ of ~31). Nevertheless, the refinement explodes to R-values of about 0.85, but surprisingly the corresponding maps look quite reasonable (so the molecules do not seem to be placed simply wrong!). My question is, whether these high R-factors can be temporary and related to the adjustment of the X-ray weight and should go down at some point or if there is something more basic that I am doing wrong?
If it is related to the X-ray weight – is there anything one can do to estimate this before starting the refinement, since with this large unit cell this feels quite endless ....

Thank you very much in advance for any suggestion


Prof. Dr. Thomas Krey
Hannover Medical School
Institute of Virology
Structural Virology Group
Carl-Neuberg-Str. 1
D-30625 Hannover
phone: +49 (0) 511 - 532 4308
email: krey.thomas at mh-hannover.de

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