[ccp4bb] Reindex and Rfree column

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Re: difference of R work and R free as a function of resolution
From: "Miller, Mitchell D {- dot -} " mmiller {- at -} SLAC {- dot -} STANFORD {- dot -} EDU
Date: 2007-11-15

Next message:
Subject: Re: difference of R work and R free as a function of resolution
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2007-11-15

Subject: Reindex and Rfree column
From: Florian Schmitzberger Florian {- dot -} Schmitzberger {- at -} KI {- dot -} SE
Date: 2007-11-15

Dear All,

I am wondering whether the Free_R column of an mtz file is altered by
using "Reindex" (and/or "Cad"). The way I understand it, reindexing
does not affect the Free_R column, correct?

I have solved a structure with a reindexed dataset (P21212 from
P22121). Now I have datasets of ligand-bound forms of the protein,
which I would like to reindex (in the same way as the initial apo-
datasets) and copy the Free_R from the initial dataset.

What I am concerned about is whether I will get the same reflections
Rfree flagged in the ligand-bound dataset, as I did not resort
reflections with "Cad" after the reindexing of the initial apo-
dataset. The procedure I chose now is to merge and scale, then
reindex the ligand-datasets (with "Reindex"), and then copy the Rfree
from the original dataset (with "Uniqueify"); (i.e. no resorting of
the reflections after reindex). Perhaps, I should have sorted the
reflections after the reindexing in both apo- and ligand datasets.

Thank you very much in advance for any comments!

Florian

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Next message:
Subject: Re: difference of R work and R free as a function of resolution
From: Pavel Afonine PAfonine {- at -} LBL {- dot -} GOV
Date: 2007-11-15