Dear all,
on top of other peoples remarks and out of interest:
(1) What is the supposed difference between Rmerge and Rsym in your
table and what software/tool computed those? Are you sure Rsym is
not supposed to be Rpim?
There is a slight historical difference between the Rmerge/Rsym
notation, but for all purposes of modern area detectors and
processing software we tend to call this only Rmerge
... usually.
(2) Are your Rmerge/Rmeas values truly exactly 100% in the outer
shells? That seems surprising: those values are not
intrinsically/mathematically limited to a maximum value of 100%
and any program writing them out as 100% might do this by
truncating them (so you might want to check).
(3) What are the resolution limits for those outer shell values given
in parentheses? Often they are given somewhere in such a table,
so maybe only missing from your cut-n-paste to the CCP4bb.
Cheers
Clemens
PS: What is wrong by giving R-values as fractions (R/Rfree =
0.240/0.266, Rmeas=0.162) instead of give in them as percentages?
All (?) formulas I know of in books, dictionaries and papers don't
seem to have this factor of 100 in them ... am I missing a
historical/important relevance to this habit?
On Tue, Apr 16, 2019 at 12:57:06PM -0400, Jan van Agthoven wrote:
> Hi everyone,
> I’m trying to publish two structures at 3.1Å resolution with the following
> refinement statistics:
>
> Resolution range (Å) 49.2-3.1
> 49.3-3.1
> Rfactor (%) 24.0 (32.4)
> 23.4 (32.0)
> Rfree (%) 26.6 (29.2)
> 26.3 (31.6)
>
> Data collection
> Completeness 100 (100)
> 100 (100)
>
> Redundancy 6.9 (7.0)
> 6.2 (6.3)
>
> Molecules in asymmetric unit 1
> 1
>
> Average I/σ 14.1 (1.7)
> 15.3 (2.0)
>
> Rmerge (%) 14.9 (100)
> 12.7 (100)
>
> Rmeas (%) 16.2 (100)
> 13.9 (100)
>
> Rsym (%) 6.2 (68.6)
> 5.5 (57.1)
> Wilson B-factor 65.6
> 62.7
>
> I’ve been told that the Rfree factor in the last shell are too high. Does
> anyone know how I can improve these Rfree factors other then cutting the
> resolution, which already is rather low?
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--
*--------------------------------------------------------------
* Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com
* Global Phasing Ltd., Sheraton House, Castle Park
* Cambridge CB3 0AX, UK www.globalphasing.com
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