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Rfree & Bijvoet pairs

Lothar Esser esser at CHOP.SWMED.EDU
Wed Mar 20 10:57:37 EST 1996

On 19 Mar 1996, Pierre LEGRAND wrote:

> Hi all,
>    I have a question concerning the use of the Rfree test:
>    Is there special care to take in the selection of the test/working
>    reflections set, in the case of ANOMalous=TRUE?
>    - I saw that, using normally the setup_r_free.inp input file,
>      F+ and F- reflections can be selected in different set:

 Dear Dr. Legrand,

    I made the same observation. Xplor apparently selects randomly say 
10% of all the data (including Friedel pairs) and flags them with TEST=1. 
To cure this problem I ran Xplor twice : first I had only the unique data 
set and selected 10 % of the data as test reflections. Then I generated 
an Xplor reflection file with all my data including Friedel pairs.
Finally I wrote an awk script to copy the test-flag from the unique data 
set to the data set with Friedel pairs, making sure that the output 
contains flags for both Friedel mates. If you are interested in the 
script drop me a line.  

  Lothar Esser

Dr. Lothar Esser 
Howard Hughes Medical Institute 
5323 Harry Hines Blvd.
Dallas Texas 75235-9050

e-mail : esser at chop.swmed.edu

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