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:
INDE 9 4 7 FOBS= 429.080 0.000 SIGMA= 7.670 TEST=
0
INDE 9 4 -7 FOBS= 426.950 0.000 SIGMA= 7.670 TEST=
1
INDE 21 15 6 FOBS= 191.710 0.000 SIGMA= 29.970 TEST=
0
INDE 21 15 -6 FOBS= 207.450 0.000 SIGMA= 29.970 TEST=
1
- I don't think it is appropriate to consider that F+/F- reflection
are
independent. My feeling is that, using it that way, the free Rfactor
is
going to be artificially lowered.
- Is it possible in X-PLOR to use the anomalous signal in a Fp,
DeltaFp way?
(then the bijvoet pairs would not be separated).
Any suggestions or comments would be very gratefully received!
Thanks very much,
--
,_ o Pierre LEGRAND | Tel : (33) 76 88 95 96 __ o
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